2-(dimethylamino)-N-(1-{1-[3-(2-methoxyphenyl)propanoyl]piperidin-4-yl}-2-phenylethyl)-N-methylacetamide

• ChemBase编号: 435614
• 分子式: C28H39N3O3
• 平均质量: 465.62756
• 单一同位素质量: 465.29914212
• SMILES: C(=O)(N(C(C1CCN(C(=O)CCc2c(OC)cccc2)CC1)Cc1ccccc1)C)CN(C)C
• Canonical SMILES: COc1ccccc1CCC(=O)N1CCC(CC1)C(N(C(=O)CN(C)C)C)Cc1ccccc1
• InChI: InChI=1S/C28H39N3O3/c1-29(2)21-28(33)30(3)25(20-22-10-6-5-7-11-22)23-16-18-31(19-17-23)27(32)15-14-24-12-8-9-13-26(24)34-4/h5-13,23,25H,14-21H2,1-4H3
• InChIKey: SGDOEOHALMFTIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-(1-{1-[3-(2-methoxyphenyl)propanoyl]piperidin-4-yl}-2-phenylethyl)-N-methylacetamide
• IUPAC传统名: 2-(dimethylamino)-N-(1-{1-[3-(2-methoxyphenyl)propanoyl]piperidin-4-yl}-2-phenylethyl)-N-methylacetamide
• 别名: N~1~-(1-{1-[3-(2-methoxyphenyl)propanoyl]-4-piperidinyl}-2-phenylethyl)-N~1~,N~2~,N~2~-trimethylglycinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2266345
• LogD (pH = 7.4): 2.8635485
• Log P: 3.2170022
• 摩尔折射率: 137.0525 cm^3
• 极化性: 53.283695 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.94
• LOG S: -3.05
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 8