N-(2-methoxy-5-methylphenyl)-3-{methyl[2-(pyridin-2-yl)ethyl]amino}piperidine-1-carboxamide

• ChemBase编号: 513417
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: C(=O)(N1CC(N(CCc2ncccc2)C)CCC1)Nc1c(ccc(c1)C)OC
• Canonical SMILES: COc1ccc(cc1NC(=O)N1CCCC(C1)N(CCc1ccccn1)C)C
• InChI: InChI=1S/C22H30N4O2/c1-17-9-10-21(28-3)20(15-17)24-22(27)26-13-6-8-19(16-26)25(2)14-11-18-7-4-5-12-23-18/h4-5,7,9-10,12,15,19H,6,8,11,13-14,16H2,1-3H3,(H,24,27)
• InChIKey: UZJSPXITJLGFIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxy-5-methylphenyl)-3-{methyl[2-(pyridin-2-yl)ethyl]amino}piperidine-1-carboxamide
• IUPAC传统名: N-(2-methoxy-5-methylphenyl)-3-{methyl[2-(pyridin-2-yl)ethyl]amino}piperidine-1-carboxamide
• 别名: N-(2-methoxy-5-methylphenyl)-3-{methyl[2-(2-pyridinyl)ethyl]amino}-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.882543
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.08939201
• LogD (pH = 7.4): 1.8433017
• Log P: 2.9900072
• 摩尔折射率: 112.7587 cm^3
• 极化性: 42.933575 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.93
• LOG S: -4.43
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 5