N-cyclopropyl-1-{1-[2-(pyridin-2-yl)ethyl]piperidin-4-yl}piperidine-3-carboxamide

• ChemBase编号: 578390
• 分子式: C21H32N4O
• 平均质量: 356.50498
• 单一同位素质量: 356.25761166
• SMILES: C(=O)(C1CN(C2CCN(CC2)CCc2ncccc2)CCC1)NC1CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)CCc1ccccn1)NC1CC1
• InChI: InChI=1S/C21H32N4O/c26-21(23-19-6-7-19)17-4-3-12-25(16-17)20-9-14-24(15-10-20)13-8-18-5-1-2-11-22-18/h1-2,5,11,17,19-20H,3-4,6-10,12-16H2,(H,23,26)
• InChIKey: UEZAXVZHLSLWMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-{1-[2-(pyridin-2-yl)ethyl]piperidin-4-yl}piperidine-3-carboxamide
• IUPAC传统名: N-cyclopropyl-1-{1-[2-(pyridin-2-yl)ethyl]piperidin-4-yl}piperidine-3-carboxamide
• 别名: N-cyclopropyl-1'-(2-pyridin-2-ylethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.870696
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.8065903
• LogD (pH = 7.4): -1.598337
• Log P: 1.153577
• 摩尔折射率: 104.2301 cm^3
• 极化性: 40.8965 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.01
• LOG S: -1.36
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6