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

• ChemBase编号: 850694
• 分子式: C23H30N4O
• 平均质量: 378.5105
• 单一同位素质量: 378.2419616
• SMILES: C(=O)(C1CN(C2CCN(c3c4c(ncc3)cccc4)CC2)CCC1)NC1CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)c1ccnc2c1cccc2)NC1CC1
• InChI: InChI=1S/C23H30N4O/c28-23(25-18-7-8-18)17-4-3-13-27(16-17)19-10-14-26(15-11-19)22-9-12-24-21-6-2-1-5-20(21)22/h1-2,5-6,9,12,17-19H,3-4,7-8,10-11,13-16H2,(H,25,28)
• InChIKey: PQNNXBFUMUZRFN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.811169
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3474255
• LogD (pH = 7.4): -0.51879126
• Log P: 2.3770666
• 摩尔折射率: 112.017 cm^3
• 极化性: 44.43268 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: 2.36
• LOG S: -3.98
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 4