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

• ChemBase编号: 431792
• 分子式: C35H37N3O2
• 平均质量: 531.68718
• 单一同位素质量: 531.28857744
• SMILES: [C@@H]1(C(=O)Nc2cc3c(cc2)CCC3)C[C@H](C(=O)NCCc2ccccc2)CN(C1)Cc1cc2c(cc1)cccc2
• Canonical SMILES: O=C([C@@H]1CN(Cc2ccc3c(c2)cccc3)C[C@@H](C1)C(=O)Nc1ccc2c(c1)CCC2)NCCc1ccccc1
• InChI: InChI=1S/C35H37N3O2/c39-34(36-18-17-25-7-2-1-3-8-25)31-20-32(35(40)37-33-16-15-28-11-6-12-30(28)21-33)24-38(23-31)22-26-13-14-27-9-4-5-10-29(27)19-26/h1-5,7-10,13-16,19,21,31-32H,6,11-12,17-18,20,22-24H2,(H,36,39)(H,37,40)/t31-,32+/m0/s1
• InChIKey: PXZWZPZTKDJDPQ-AJQTZOPKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.267206
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.0399733
• LogD (pH = 7.4): 4.431368
• Log P: 6.3836446
• 摩尔折射率: 162.6097 cm^3
• 极化性: 63.360046 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 7.62
• LOG S: -7.34
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 8