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

• ChemBase编号: 856858
• 分子式: C22H34N4O
• 平均质量: 370.53156
• 单一同位素质量: 370.27326173
• SMILES: C(=O)(C1CN(C2CCN(Cc3cnccc3)CC2)CCC1)NC1(CC1)CC
• Canonical SMILES: CCC1(CC1)NC(=O)C1CCCN(C1)C1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C22H34N4O/c1-2-22(9-10-22)24-21(27)19-6-4-12-26(17-19)20-7-13-25(14-8-20)16-18-5-3-11-23-15-18/h3,5,11,15,19-20H,2,4,6-10,12-14,16-17H2,1H3,(H,24,27)
• InChIKey: LZXLCIONNXGYMI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.81167
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.9489439
• LogD (pH = 7.4): -0.94205606
• Log P: 1.6381915
• 摩尔折射率: 109.2151 cm^3
• 极化性: 42.81433 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: 1.56
• LOG S: -1.93
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6