N-methyl-1-(pyridine-2-carbonyl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)piperidine-4-carboxamide

• ChemBase编号: 586803
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: N(C(=O)C1CCN(C(=O)c2ncccc2)CC1)(C1c2c(CCC1)cccc2)C
• Canonical SMILES: O=C(N(C1CCCc2c1cccc2)C)C1CCN(CC1)C(=O)c1ccccn1
• InChI: InChI=1S/C23H27N3O2/c1-25(21-11-6-8-17-7-2-3-9-19(17)21)22(27)18-12-15-26(16-13-18)23(28)20-10-4-5-14-24-20/h2-5,7,9-10,14,18,21H,6,8,11-13,15-16H2,1H3
• InChIKey: NHBMITIUUMZNIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-1-(pyridine-2-carbonyl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)piperidine-4-carboxamide
• IUPAC传统名: N-methyl-1-(pyridine-2-carbonyl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)piperidine-4-carboxamide
• 别名: N-methyl-1-(2-pyridinylcarbonyl)-N-(1,2,3,4-tetrahydro-1-naphthalenyl)-4-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8661861
• LogD (pH = 7.4): 2.866202
• Log P: 2.8662024
• 摩尔折射率: 109.1928 cm^3
• 极化性: 41.78861 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.87
• LOG S: -3.55
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 3