N-cyclopropyl-1-[1-(quinolin-2-ylmethyl)piperidin-4-yl]piperidine-4-carboxamide

• ChemBase编号: 317896
• 分子式: C24H32N4O
• 平均质量: 392.53708
• 单一同位素质量: 392.25761166
• SMILES: C(=O)(NC1CC1)C1CCN(C2CCN(Cc3nc4c(cc3)cccc4)CC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)Cc1ccc2c(n1)cccc2)NC1CC1
• InChI: InChI=1S/C24H32N4O/c29-24(26-20-7-8-20)19-9-15-28(16-10-19)22-11-13-27(14-12-22)17-21-6-5-18-3-1-2-4-23(18)25-21/h1-6,19-20,22H,7-17H2,(H,26,29)
• InChIKey: PSDBJMCESLTLDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-[1-(quinolin-2-ylmethyl)piperidin-4-yl]piperidine-4-carboxamide
• IUPAC传统名: N-cyclopropyl-1-[1-(quinolin-2-ylmethyl)piperidin-4-yl]piperidine-4-carboxamide
• 别名: N-cyclopropyl-1'-(2-quinolinylmethyl)-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.848406
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0405848
• LogD (pH = 7.4): -0.28010145
• Log P: 2.135984
• 摩尔折射率: 115.7629 cm^3
• 极化性: 46.681396 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: 0.81
• LOG S: -3.08
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 5