(3R,5S)-N-(2,3-dihydro-1H-inden-5-yl)-5-(piperidine-1-carbonyl)piperidine-3-carboxamide

• ChemBase编号: 658186
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: C(=O)([C@H]1C[C@@H](C(=O)Nc2cc3c(cc2)CCC3)CNC1)N1CCCCC1
• Canonical SMILES: O=C([C@H]1CNC[C@H](C1)C(=O)N1CCCCC1)Nc1ccc2c(c1)CCC2
• InChI: InChI=1S/C21H29N3O2/c25-20(23-19-8-7-15-5-4-6-16(15)12-19)17-11-18(14-22-13-17)21(26)24-9-2-1-3-10-24/h7-8,12,17-18,22H,1-6,9-11,13-14H2,(H,23,25)/t17-,18+/m1/s1
• InChIKey: WFUZICCEFPSEMJ-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-N-(2,3-dihydro-1H-inden-5-yl)-5-(piperidine-1-carbonyl)piperidine-3-carboxamide
• IUPAC传统名: (3R,5S)-N-(2,3-dihydro-1H-inden-5-yl)-5-(piperidine-1-carbonyl)piperidine-3-carboxamide
• 别名: (3R,5S)-N-(2,3-dihydro-1H-inden-5-yl)-5-(1-piperidinylcarbonyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.283205
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.68728656
• LogD (pH = 7.4): 0.7891193
• Log P: 2.3475547
• 摩尔折射率: 103.9233 cm^3
• 极化性: 39.539913 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.46
• LOG S: -3.9
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 3