N-[(2,4-dimethoxyphenyl)methyl]-3-[1-(3-ethynylbenzoyl)piperidin-3-yl]propanamide

• ChemBase编号: 407474
• 分子式: C26H30N2O4
• 平均质量: 434.5274
• 单一同位素质量: 434.22055745
• SMILES: N1(C(=O)c2cc(C#C)ccc2)CC(CCC(=O)NCc2c(cc(cc2)OC)OC)CCC1
• Canonical SMILES: COc1ccc(c(c1)OC)CNC(=O)CCC1CCCN(C1)C(=O)c1cccc(c1)C#C
• InChI: InChI=1S/C26H30N2O4/c1-4-19-7-5-9-21(15-19)26(30)28-14-6-8-20(18-28)10-13-25(29)27-17-22-11-12-23(31-2)16-24(22)32-3/h1,5,7,9,11-12,15-16,20H,6,8,10,13-14,17-18H2,2-3H3,(H,27,29)
• InChIKey: YWECBUPOHBPUSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,4-dimethoxyphenyl)methyl]-3-[1-(3-ethynylbenzoyl)piperidin-3-yl]propanamide
• IUPAC传统名: N-[(2,4-dimethoxyphenyl)methyl]-3-[1-(3-ethynylbenzoyl)piperidin-3-yl]propanamide
• 别名: N-(2,4-dimethoxybenzyl)-3-[1-(3-ethynylbenzoyl)-3-piperidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.172815
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.032172
• LogD (pH = 7.4): 3.032172
• Log P: 3.0321722
• 摩尔折射率: 121.841 cm^3
• 极化性: 47.41582 Å^3
• 极化表面积: 67.87 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: 2.85
• LOG S: -5.42
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 7