(3S,5R)-N3-(2H-1,3-benzodioxol-5-ylmethyl)-N5-(2,3-dihydro-1H-inden-5-yl)-1-(naphthalen-2-ylmethyl)piperidine-3,5-dicarboxamide

• ChemBase编号: 392722
• 分子式: C35H35N3O4
• 平均质量: 561.6701
• 单一同位素质量: 561.26275662
• SMILES: [C@@H]1(C(=O)Nc2cc3c(cc2)CCC3)C[C@H](C(=O)NCc2cc3c(OCO3)cc2)CN(C1)Cc1cc2c(cc1)cccc2
• Canonical SMILES: O=C([C@@H]1CN(Cc2ccc3c(c2)cccc3)C[C@@H](C1)C(=O)Nc1ccc2c(c1)CCC2)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C35H35N3O4/c39-34(36-18-23-9-13-32-33(15-23)42-22-41-32)29-16-30(35(40)37-31-12-11-26-6-3-7-28(26)17-31)21-38(20-29)19-24-8-10-25-4-1-2-5-27(25)14-24/h1-2,4-5,8-15,17,29-30H,3,6-7,16,18-22H2,(H,36,39)(H,37,40)/t29-,30+/m0/s1
• InChIKey: DRGGVTOSZZUARD-XZWHSSHBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,5R)-N3-(2H-1,3-benzodioxol-5-ylmethyl)-N5-(2,3-dihydro-1H-inden-5-yl)-1-(naphthalen-2-ylmethyl)piperidine-3,5-dicarboxamide
• IUPAC传统名: (3S,5R)-N3-(2H-1,3-benzodioxol-5-ylmethyl)-N5-(2,3-dihydro-1H-inden-5-yl)-1-(naphthalen-2-ylmethyl)piperidine-3,5-dicarboxamide
• 别名: (3S,5R)-N-(1,3-benzodioxol-5-ylmethyl)-N'-(2,3-dihydro-1H-inden-5-yl)-1-(2-naphthylmethyl)-3,5-piperidinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.231769
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.3699853
• LogD (pH = 7.4): 3.7513733
• Log P: 5.718217
• 摩尔折射率: 163.6216 cm^3
• 极化性: 63.91124 Å^3
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 6.91
• LOG S: -6.18
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 7