2-(cyclohex-1-en-1-yl)-N-(2-methoxyethyl)-N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)acetamide

• ChemBase编号: 553402
• 分子式: C25H38N2O3
• 平均质量: 414.58082
• 单一同位素质量: 414.28824309
• SMILES: C(=O)(N(CC1CCN(Cc2c(OC)cccc2)CC1)CCOC)CC1=CCCCC1
• Canonical SMILES: COCCN(C(=O)CC1=CCCCC1)CC1CCN(CC1)Cc1ccccc1OC
• InChI: InChI=1S/C25H38N2O3/c1-29-17-16-27(25(28)18-21-8-4-3-5-9-21)19-22-12-14-26(15-13-22)20-23-10-6-7-11-24(23)30-2/h6-8,10-11,22H,3-5,9,12-20H2,1-2H3
• InChIKey: KCXZDOUNHROXAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclohex-1-en-1-yl)-N-(2-methoxyethyl)-N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)acetamide
• IUPAC传统名: 2-(cyclohex-1-en-1-yl)-N-(2-methoxyethyl)-N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)acetamide
• 别名: 2-(1-cyclohexen-1-yl)-N-{[1-(2-methoxybenzyl)-4-piperidinyl]methyl}-N-(2-methoxyethyl)acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.527116
• LogD (pH = 7.4): 2.291868
• Log P: 3.3208213
• 摩尔折射率: 123.275 cm^3
• 极化性: 47.724228 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.37
• LOG S: -3.29
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 8