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

• ChemBase编号: 441243
• 分子式: C20H31FN2O3
• 平均质量: 366.4701432
• 单一同位素质量: 366.23187108
• SMILES: C(=O)(N(CC1CCN(Cc2c(F)cccc2)CC1)CCOC)CCOC
• Canonical SMILES: COCCN(C(=O)CCOC)CC1CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C20H31FN2O3/c1-25-13-9-20(24)23(12-14-26-2)15-17-7-10-22(11-8-17)16-18-5-3-4-6-19(18)21/h3-6,17H,7-16H2,1-2H3
• InChIKey: IBABOZDKLCUYAF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.70219445
• LogD (pH = 7.4): 1.0643902
• Log P: 1.7875614
• 摩尔折射率: 101.5537 cm^3
• 极化性: 39.165157 Å^3
• 极化表面积: 42.01 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: 4
• 质子供体: 0
• Log P: 2.65
• LOG S: -1.29
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 8