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

• ChemBase编号: 635540
• 分子式: C24H32N4O
• 平均质量: 392.53708
• 单一同位素质量: 392.25761166
• SMILES: C(=O)(C1CN(C2CCN(Cc3c4c(ncc3)cccc4)CC2)CCC1)NC1CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1ccnc2c1cccc2)NC1CC1
• InChI: InChI=1S/C24H32N4O/c29-24(26-20-7-8-20)19-4-3-13-28(17-19)21-10-14-27(15-11-21)16-18-9-12-25-23-6-2-1-5-22(18)23/h1-2,5-6,9,12,19-21H,3-4,7-8,10-11,13-17H2,(H,26,29)
• InChIKey: IHPWKGNBBYEUBI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.858162
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.1026053
• LogD (pH = 7.4): -0.70845103
• Log P: 2.2104194
• 摩尔折射率: 116.1311 cm^3
• 极化性: 46.68099 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.85
• LOG S: -3.64
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 5