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

• ChemBase编号: 647671
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: C(=O)([C@H]1C[C@@H](C(=O)Nc2cc3c(cc2)CCC3)CNC1)NC1CC1
• Canonical SMILES: O=C([C@H]1CNC[C@H](C1)C(=O)NC1CC1)Nc1ccc2c(c1)CCC2
• InChI: InChI=1S/C19H25N3O2/c23-18(21-16-6-7-16)14-8-15(11-20-10-14)19(24)22-17-5-4-12-2-1-3-13(12)9-17/h4-5,9,14-16,20H,1-3,6-8,10-11H2,(H,21,23)(H,22,24)/t14-,15+/m0/s1
• InChIKey: ZQDTVHBYDCBQSS-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.253297
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.2958952
• LogD (pH = 7.4): 0.18031183
• Log P: 1.7390771
• 摩尔折射率: 94.0958 cm^3
• 极化性: 35.85827 Å^3
• 极化表面积: 70.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.37
• LOG S: -3.6
• 极化表面积: 70.23 Å^2
• 可自由旋转的化学键: 4