N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-2-phenoxyacetamide

• ChemBase编号: 424783
• 分子式: C24H32N2O3
• 平均质量: 396.52248
• 单一同位素质量: 396.24129289
• SMILES: C(=O)(N(CC1CN(CCc2c(OC)cccc2)CCC1)C)COc1ccccc1
• Canonical SMILES: COc1ccccc1CCN1CCCC(C1)CN(C(=O)COc1ccccc1)C
• InChI: InChI=1S/C24H32N2O3/c1-25(24(27)19-29-22-11-4-3-5-12-22)17-20-9-8-15-26(18-20)16-14-21-10-6-7-13-23(21)28-2/h3-7,10-13,20H,8-9,14-19H2,1-2H3
• InChIKey: BBWZRTSTDLXZCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-2-phenoxyacetamide
• IUPAC传统名: N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-2-phenoxyacetamide
• 别名: N-({1-[2-(2-methoxyphenyl)ethyl]-3-piperidinyl}methyl)-N-methyl-2-phenoxyacetamide

理论计算性质

JChem

• Acid pKa: 16.614899
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.147417
• LogD (pH = 7.4): 1.7667388
• Log P: 3.318394
• 摩尔折射率: 116.2225 cm^3
• 极化性: 45.309883 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.75
• LOG S: -3.26
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 8