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

• ChemBase编号: 341886
• 分子式: C22H34N4O
• 平均质量: 370.53156
• 单一同位素质量: 370.27326173
• SMILES: C(=O)(C1CN(C2CCN(CC2)Cc2ccncc2)CCC1)NC1(CC1)CC
• Canonical SMILES: CCC1(CC1)NC(=O)C1CCCN(C1)C1CCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C22H34N4O/c1-2-22(9-10-22)24-21(27)19-4-3-13-26(17-19)20-7-14-25(15-8-20)16-18-5-11-23-12-6-18/h5-6,11-12,19-20H,2-4,7-10,13-17H2,1H3,(H,24,27)
• InChIKey: ZLUJAQRJZXRDAI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.828584
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.0382729
• LogD (pH = 7.4): -0.9713756
• Log P: 1.6381915
• 摩尔折射率: 109.2151 cm^3
• 极化性: 42.81407 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