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

• ChemBase编号: 434241
• 分子式: C24H27N3O4
• 平均质量: 421.48888
• 单一同位素质量: 421.20015636
• SMILES: C(=O)([C@@H]1C[C@H](C(=O)NCc2cc3c(OCO3)cc2)CNC1)Nc1cc2c(cc1)CCC2
• Canonical SMILES: O=C([C@@H]1CNC[C@@H](C1)C(=O)Nc1ccc2c(c1)CCC2)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C24H27N3O4/c28-23(26-11-15-4-7-21-22(8-15)31-14-30-21)18-9-19(13-25-12-18)24(29)27-20-6-5-16-2-1-3-17(16)10-20/h4-8,10,18-19,25H,1-3,9,11-14H2,(H,26,28)(H,27,29)/t18-,19+/m0/s1
• InChIKey: BSCSLGSFCLMHMM-RBUKOAKNSA-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)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)piperidine-3,5-dicarboxamide
• 别名: (3S,5R)-N-(1,3-benzodioxol-5-ylmethyl)-N'-(2,3-dihydro-1H-inden-5-yl)-3,5-piperidinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.208377
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.4137529
• LogD (pH = 7.4): 1.0624545
• Log P: 2.6212192
• 摩尔折射率: 117.2641 cm^3
• 极化性: 44.966553 Å^3
• 极化表面积: 88.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 3.41
• LOG S: -4.2
• 极化表面积: 88.69 Å^2
• 可自由旋转的化学键: 5