N-(2-methoxyethyl)-N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)cyclohex-3-ene-1-carboxamide

• ChemBase编号: 416662
• 分子式: C24H36N2O3
• 平均质量: 400.55424
• 单一同位素质量: 400.27259302
• SMILES: C(=O)(N(CC1CCN(Cc2c(OC)cccc2)CC1)CCOC)C1CC=CCC1
• Canonical SMILES: COCCN(C(=O)C1CCC=CC1)CC1CCN(CC1)Cc1ccccc1OC
• InChI: InChI=1S/C24H36N2O3/c1-28-17-16-26(24(27)21-8-4-3-5-9-21)18-20-12-14-25(15-13-20)19-22-10-6-7-11-23(22)29-2/h3-4,6-7,10-11,20-21H,5,8-9,12-19H2,1-2H3
• InChIKey: ZVFMLXVAQNPHBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)cyclohex-3-ene-1-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)cyclohex-3-ene-1-carboxamide
• 别名: N-{[1-(2-methoxybenzyl)-4-piperidinyl]methyl}-N-(2-methoxyethyl)-3-cyclohexene-1-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.38217098
• LogD (pH = 7.4): 2.1469243
• Log P: 3.1758776
• 摩尔折射率: 118.9665 cm^3
• 极化性: 45.880833 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: 3.55
• LOG S: -2.39
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 7