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

• ChemBase编号: 661761
• 分子式: C25H34N2O3
• 平均质量: 410.54906
• 单一同位素质量: 410.25694296
• SMILES: C(=O)(N(CC1CCN(Cc2c(OC)cccc2)CC1)CCOC)c1ccc(cc1)C
• Canonical SMILES: COCCN(C(=O)c1ccc(cc1)C)CC1CCN(CC1)Cc1ccccc1OC
• InChI: InChI=1S/C25H34N2O3/c1-20-8-10-22(11-9-20)25(28)27(16-17-29-2)18-21-12-14-26(15-13-21)19-23-6-4-5-7-24(23)30-3/h4-11,21H,12-19H2,1-3H3
• InChIKey: IADLMRVCHLJDPT-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)-4-methylbenzamide
• IUPAC传统名: N-(2-methoxyethyl)-N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-4-methylbenzamide
• 别名: N-{[1-(2-methoxybenzyl)-4-piperidinyl]methyl}-N-(2-methoxyethyl)-4-methylbenzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.99818844
• LogD (pH = 7.4): 2.7629397
• Log P: 3.7918928
• 摩尔折射率: 122.3594 cm^3
• 极化性: 46.944126 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: 3.81
• LOG S: -3.7
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 7