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

• ChemBase编号: 681461
• 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)N(C1CC1)CC
• Canonical SMILES: CCN(C(=O)C1CCCN(C1)C1CCN(CC1)Cc1ccncc1)C1CC1
• InChI: InChI=1S/C22H34N4O/c1-2-26(21-5-6-21)22(27)19-4-3-13-25(17-19)20-9-14-24(15-10-20)16-18-7-11-23-12-8-18/h7-8,11-12,19-21H,2-6,9-10,13-17H2,1H3
• InChIKey: FZPNSVRMNBVCPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-ethyl-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N-cyclopropyl-N-ethyl-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• 别名: N-cyclopropyl-N-ethyl-1'-(pyridin-4-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): -3.2775385
• LogD (pH = 7.4): -1.2310908
• Log P: 1.4155763
• 摩尔折射率: 109.6982 cm^3
• 极化性: 42.81407 Å^3
• 极化表面积: 39.68 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: 0
• Log P: 1.33
• LOG S: -1.74
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 6