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

• ChemBase编号: 353176
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: C(=O)(c1c(ccnc1)C)N1CCC(N2CC(C(=O)NC3CC3)CCC2)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)c1cnccc1C)NC1CC1
• InChI: InChI=1S/C21H30N4O2/c1-15-6-9-22-13-19(15)21(27)24-11-7-18(8-12-24)25-10-2-3-16(14-25)20(26)23-17-4-5-17/h6,9,13,16-18H,2-5,7-8,10-12,14H2,1H3,(H,23,26)
• InChIKey: BNQIOBBWXHLNRJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.583775
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.6959934
• LogD (pH = 7.4): -1.2993039
• Log P: 0.7051094
• 摩尔折射率: 105.4232 cm^3
• 极化性: 40.36305 Å^3
• 极化表面积: 65.54 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: 4
• 质子供体: 1
• Log P: -0.04
• LOG S: -3.18
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 4