N-cyclopropyl-1-[1-(quinolin-2-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 397843
• 分子式: C24H32N4O
• 平均质量: 392.53708
• 单一同位素质量: 392.25761166
• SMILES: C(=O)(C1CN(C2CCN(Cc3nc4c(cc3)cccc4)CC2)CCC1)NC1CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1ccc2c(n1)cccc2)NC1CC1
• InChI: InChI=1S/C24H32N4O/c29-24(26-20-9-10-20)19-5-3-13-28(16-19)22-11-14-27(15-12-22)17-21-8-7-18-4-1-2-6-23(18)25-21/h1-2,4,6-8,19-20,22H,3,5,9-17H2,(H,26,29)
• InChIKey: ZWUAXGVSIZFOIE-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-3-carboxamide
• IUPAC传统名: N-cyclopropyl-1-[1-(quinolin-2-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• 别名: N-cyclopropyl-1'-(2-quinolinylmethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.825564
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9171593
• LogD (pH = 7.4): -0.29272687
• Log P: 2.2918913
• 摩尔折射率: 115.6089 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: 1.98
• LOG S: -3.1
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 5