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

• ChemBase编号: 498477
• 分子式: C24H32N2O3
• 平均质量: 396.52248
• 单一同位素质量: 396.24129289
• SMILES: C(=O)(N(CC1CCN(CCc2ccc(cc2)OC)CC1)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1CCC(CC1)CN(C(=O)c1ccc(cc1)OC)C
• InChI: InChI=1S/C24H32N2O3/c1-25(24(27)21-6-10-23(29-3)11-7-21)18-20-13-16-26(17-14-20)15-12-19-4-8-22(28-2)9-5-19/h4-11,20H,12-18H2,1-3H3
• InChIKey: FVDVTCATDGGAGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-N-({1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N-methylbenzamide
• IUPAC传统名: 4-methoxy-N-({1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N-methylbenzamide
• 别名: 4-methoxy-N-({1-[2-(4-methoxyphenyl)ethyl]-4-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): 0.22254719
• LogD (pH = 7.4): 1.7826432
• Log P: 3.4564369
• 摩尔折射率: 117.4929 cm^3
• 极化性: 45.085686 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: 3.52
• LOG S: -3.44
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6