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

• ChemBase编号: 564133
• 分子式: C22H36N4O
• 平均质量: 372.54744
• 单一同位素质量: 372.28891179
• SMILES: C1(C(=O)N(CC)CCC)CN(C2CCN(CC2)Cc2ccncc2)CCC1
• Canonical SMILES: CCCN(C(=O)C1CCCN(C1)C1CCN(CC1)Cc1ccncc1)CC
• InChI: InChI=1S/C22H36N4O/c1-3-13-25(4-2)22(27)20-6-5-14-26(18-20)21-9-15-24(16-10-21)17-19-7-11-23-12-8-19/h7-8,11-12,20-21H,3-6,9-10,13-18H2,1-2H3
• InChIKey: GKZHBYURIJEJOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-propyl-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N-ethyl-N-propyl-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• 别名: N-ethyl-N-propyl-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): -2.8615413
• LogD (pH = 7.4): -0.87380266
• Log P: 1.8293422
• 摩尔折射率: 111.7596 cm^3
• 极化性: 43.5472 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: 2.02
• LOG S: -2.34
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 7