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

• ChemBase编号: 332149
• 分子式: C26H36N2O4
• 平均质量: 440.57504
• 单一同位素质量: 440.26750764
• SMILES: C(=O)(N(CC1CCN(Cc2c(OC)cccc2)CC1)CCOC)C(c1ccccc1)OC
• Canonical SMILES: COCCN(C(=O)C(c1ccccc1)OC)CC1CCN(CC1)Cc1ccccc1OC
• InChI: InChI=1S/C26H36N2O4/c1-30-18-17-28(26(29)25(32-3)22-9-5-4-6-10-22)19-21-13-15-27(16-14-21)20-23-11-7-8-12-24(23)31-2/h4-12,21,25H,13-20H2,1-3H3
• InChIKey: SUICMGVIVGNIQJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.3929006
• LogD (pH = 7.4): 2.1576514
• Log P: 3.186605
• 摩尔折射率: 127.459 cm^3
• 极化性: 49.763477 Å^3
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.99
• LOG S: -2.21
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 8