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

• ChemBase编号: 602154
• 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)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)N(CC1CCCN(C1)CCc1ccccc1OC)C
• InChI: InChI=1S/C24H32N2O3/c1-25(24(27)21-10-12-22(28-2)13-11-21)17-19-7-6-15-26(18-19)16-14-20-8-4-5-9-23(20)29-3/h4-5,8-13,19H,6-7,14-18H2,1-3H3
• InChIKey: JQJTVGOEAXSSJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methylbenzamide
• IUPAC传统名: 4-methoxy-N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methylbenzamide
• 别名: 4-methoxy-N-({1-[2-(2-methoxyphenyl)ethyl]-3-piperidinyl}methyl)-N-methylbenzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.33058003
• LogD (pH = 7.4): 1.9527477
• Log P: 3.4979937
• 摩尔折射率: 117.3941 cm^3
• 极化性: 45.08722 Å^3
• 极化表面积: 42.01 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: 0
• Log P: 3.35
• LOG S: -3.58
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6