1-{1-[3-(2-methoxyphenyl)propanoyl]piperidin-4-yl}-N-(propan-2-yl)piperidine-4-carboxamide

• ChemBase编号: 842148
• 分子式: C24H37N3O3
• 平均质量: 415.56888
• 单一同位素质量: 415.28349206
• SMILES: N1(C(=O)CCc2c(OC)cccc2)CCC(N2CCC(C(=O)NC(C)C)CC2)CC1
• Canonical SMILES: COc1ccccc1CCC(=O)N1CCC(CC1)N1CCC(CC1)C(=O)NC(C)C
• InChI: InChI=1S/C24H37N3O3/c1-18(2)25-24(29)20-10-14-26(15-11-20)21-12-16-27(17-13-21)23(28)9-8-19-6-4-5-7-22(19)30-3/h4-7,18,20-21H,8-17H2,1-3H3,(H,25,29)
• InChIKey: DEPIBSOEIQSKHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[3-(2-methoxyphenyl)propanoyl]piperidin-4-yl}-N-(propan-2-yl)piperidine-4-carboxamide
• IUPAC传统名: N-isopropyl-1-{1-[3-(2-methoxyphenyl)propanoyl]piperidin-4-yl}piperidine-4-carboxamide
• 别名: N-isopropyl-1'-[3-(2-methoxyphenyl)propanoyl]-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 16.036263
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4811531
• LogD (pH = 7.4): -0.024338245
• Log P: 1.8283342
• 摩尔折射率: 119.7647 cm^3
• 极化性: 46.637005 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.4
• LOG S: -3.59
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5