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

• ChemBase编号: 455984
• 分子式: C23H36N2O4
• 平均质量: 404.54294
• 单一同位素质量: 404.26750764
• SMILES: C(=O)(N(CC1OCCC1)CC1CCN(CC1)CCOC)Cc1c(OC)cccc1
• Canonical SMILES: COCCN1CCC(CC1)CN(C(=O)Cc1ccccc1OC)CC1CCCO1
• InChI: InChI=1S/C23H36N2O4/c1-27-15-13-24-11-9-19(10-12-24)17-25(18-21-7-5-14-29-21)23(26)16-20-6-3-4-8-22(20)28-2/h3-4,6,8,19,21H,5,7,9-18H2,1-2H3
• InChIKey: DWCZVDHZOBETRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-2-(2-methoxyphenyl)-N-(oxolan-2-ylmethyl)acetamide
• IUPAC传统名: N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-2-(2-methoxyphenyl)-N-(oxolan-2-ylmethyl)acetamide
• 别名: N-{[1-(2-methoxyethyl)-4-piperidinyl]methyl}-2-(2-methoxyphenyl)-N-(tetrahydro-2-furanylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.1530114
• LogD (pH = 7.4): 0.511707
• Log P: 1.9527527
• 摩尔折射率: 115.0117 cm^3
• 极化性: 44.97134 Å^3
• 极化表面积: 51.24 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: 2.52
• LOG S: -2.16
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 8