N-cyclopropyl-N-propyl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 424685
• 分子式: C23H36N4O
• 平均质量: 384.55814
• 单一同位素质量: 384.28891179
• SMILES: C(=O)(C1CN(C2CCN(Cc3cnccc3)CC2)CCC1)N(C1CC1)CCC
• Canonical SMILES: CCCN(C(=O)C1CCCN(C1)C1CCN(CC1)Cc1cccnc1)C1CC1
• InChI: InChI=1S/C23H36N4O/c1-2-12-27(22-7-8-22)23(28)20-6-4-13-26(18-20)21-9-14-25(15-10-21)17-19-5-3-11-24-16-19/h3,5,11,16,20-22H,2,4,6-10,12-15,17-18H2,1H3
• InChIKey: IHAAJOSCAKMYPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-propyl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N-cyclopropyl-N-propyl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• 别名: N-cyclopropyl-N-propyl-1'-(pyridin-3-ylmethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.665463
• LogD (pH = 7.4): -0.67950267
• Log P: 1.9380988
• 摩尔折射率: 114.2222 cm^3
• 极化性: 44.658257 Å^3
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.86
• LOG S: -2.29
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 7