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

• ChemBase编号: 587049
• 分子式: C24H39N3O3
• 平均质量: 417.58476
• 单一同位素质量: 417.29914212
• SMILES: C(=O)(N(CC1CCN(Cc2c(OC)cccc2)CC1)CCOC)CN1CCCCC1
• Canonical SMILES: COCCN(C(=O)CN1CCCCC1)CC1CCN(CC1)Cc1ccccc1OC
• InChI: InChI=1S/C24H39N3O3/c1-29-17-16-27(24(28)20-25-12-6-3-7-13-25)18-21-10-14-26(15-11-21)19-22-8-4-5-9-23(22)30-2/h4-5,8-9,21H,3,6-7,10-20H2,1-2H3
• InChIKey: AJIBQIYOOKIURO-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)-2-(piperidin-1-yl)acetamide
• IUPAC传统名: N-(2-methoxyethyl)-N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-2-(piperidin-1-yl)acetamide
• 别名: N-{[1-(2-methoxybenzyl)-4-piperidinyl]methyl}-N-(2-methoxyethyl)-2-(1-piperidinyl)acetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.753512
• LogD (pH = 7.4): 0.6991557
• Log P: 2.1661615
• 摩尔折射率: 122.2187 cm^3
• 极化性: 47.646923 Å^3
• 极化表面积: 45.25 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: 5
• 质子供体: 0
• Log P: 3.88
• LOG S: -1.04
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 8