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

• ChemBase编号: 421234
• 分子式: C21H34N2O4
• 平均质量: 378.50566
• 单一同位素质量: 378.25185758
• SMILES: C(=O)(N(CC1CCN(Cc2c(OC)cccc2)CC1)CCOC)CCOC
• Canonical SMILES: COCCN(C(=O)CCOC)CC1CCN(CC1)Cc1ccccc1OC
• InChI: InChI=1S/C21H34N2O4/c1-25-14-10-21(24)23(13-15-26-2)16-18-8-11-22(12-9-18)17-19-6-4-5-7-20(19)27-3/h4-7,18H,8-17H2,1-3H3
• InChIKey: NZFTXPMBZVUIQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methoxy-N-(2-methoxyethyl)-N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)propanamide
• IUPAC传统名: 3-methoxy-N-(2-methoxyethyl)-N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)propanamide
• 别名: 3-methoxy-N-{[1-(2-methoxybenzyl)-4-piperidinyl]methyl}-N-(2-methoxyethyl)propanamide

理论计算性质

JChem

• 摩尔折射率: 107.8005 cm^3
• 极化性: 42.01624 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
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.3065163
• LogD (pH = 7.4): 0.45823488
• Log P: 1.4871882

Provided by Chembridge

• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 5
• 质子供体: 0
• Log P: 2.42
• LOG S: -1.0