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

• ChemBase编号: 844982
• 分子式: C22H34N2O3
• 平均质量: 374.51696
• 单一同位素质量: 374.25694296
• SMILES: C(=O)(N(CC1CCN(Cc2c(OC)cccc2)CC1)CCOC)C1CCC1
• Canonical SMILES: COCCN(C(=O)C1CCC1)CC1CCN(CC1)Cc1ccccc1OC
• InChI: InChI=1S/C22H34N2O3/c1-26-15-14-24(22(25)19-7-5-8-19)16-18-10-12-23(13-11-18)17-20-6-3-4-9-21(20)27-2/h3-4,6,9,18-19H,5,7-8,10-17H2,1-2H3
• InChIKey: IWYHWKJZYILJLY-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)cyclobutanecarboxamide
• IUPAC传统名: N-(2-methoxyethyl)-N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)cyclobutanecarboxamide
• 别名: N-{[1-(2-methoxybenzyl)-4-piperidinyl]methyl}-N-(2-methoxyethyl)cyclobutanecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.14504312
• LogD (pH = 7.4): 1.6197085
• Log P: 2.6486619
• 摩尔折射率: 108.6479 cm^3
• 极化性: 42.43546 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: 2.92
• LOG S: -2.37
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 7