N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-3-(2-methyl-1H-imidazol-1-yl)propanamide

• ChemBase编号: 656931
• 分子式: C23H34N4O2
• 平均质量: 398.54166
• 单一同位素质量: 398.26817635
• SMILES: n1(c(ncc1)C)CCC(=O)N(CC1CCN(CCc2c(OC)cccc2)CC1)C
• Canonical SMILES: COc1ccccc1CCN1CCC(CC1)CN(C(=O)CCn1ccnc1C)C
• InChI: InChI=1S/C23H34N4O2/c1-19-24-12-17-27(19)16-11-23(28)25(2)18-20-8-13-26(14-9-20)15-10-21-6-4-5-7-22(21)29-3/h4-7,12,17,20H,8-11,13-16,18H2,1-3H3
• InChIKey: DBTWOUYEVVMZIO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.2244656
• LogD (pH = 7.4): 0.20535022
• Log P: 1.8997921
• 摩尔折射率: 116.8497 cm^3
• 极化性: 45.046852 Å^3
• 极化表面积: 50.6 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: 5
• 质子供体: 0
• Log P: 2.44
• LOG S: -3.51
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 8