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

• ChemBase编号: 694845
• 分子式: C24H32N4O
• 平均质量: 392.53708
• 单一同位素质量: 392.25761166
• SMILES: c1(nc2c(c(c1)C)cccc2)N1CCC(N2CC(C(=O)NC3CC3)CCC2)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)c1cc(C)c2c(n1)cccc2)NC1CC1
• InChI: InChI=1S/C24H32N4O/c1-17-15-23(26-22-7-3-2-6-21(17)22)27-13-10-20(11-14-27)28-12-4-5-18(16-28)24(29)25-19-8-9-19/h2-3,6-7,15,18-20H,4-5,8-14,16H2,1H3,(H,25,29)
• InChIKey: UICVSJOKFVXGCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-[1-(4-methylquinolin-2-yl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N-cyclopropyl-1-[1-(4-methylquinolin-2-yl)piperidin-4-yl]piperidine-3-carboxamide
• 别名: N-cyclopropyl-1'-(4-methylquinolin-2-yl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.602395
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.79159695
• LogD (pH = 7.4): 1.3254335
• Log P: 3.4849455
• 摩尔折射率: 117.3717 cm^3
• 极化性: 46.198257 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.74
• LOG S: -3.55
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 4