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

• ChemBase编号: 521592
• 分子式: C25H34N4O3
• 平均质量: 438.56246
• 单一同位素质量: 438.26309097
• SMILES: C(=O)(N1CC(CCC(=O)N(CCc2ncccc2)C)CCC1)Nc1c(ccc(c1)C)OC
• Canonical SMILES: COc1ccc(cc1NC(=O)N1CCCC(C1)CCC(=O)N(CCc1ccccn1)C)C
• InChI: InChI=1S/C25H34N4O3/c1-19-9-11-23(32-3)22(17-19)27-25(31)29-15-6-7-20(18-29)10-12-24(30)28(2)16-13-21-8-4-5-14-26-21/h4-5,8-9,11,14,17,20H,6-7,10,12-13,15-16,18H2,1-3H3,(H,27,31)
• InChIKey: AHPHLAZAVQDDOS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.887579
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8864686
• LogD (pH = 7.4): 2.9298444
• Log P: 2.9304423
• 摩尔折射率: 126.625 cm^3
• 极化性: 48.217144 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.08
• LOG S: -6.07
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 7