N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(2-methoxyethyl)furan-2-carboxamide

• ChemBase编号: 570750
• 分子式: C21H27FN2O3
• 平均质量: 374.4490832
• 单一同位素质量: 374.20057095
• SMILES: C(=O)(N(CC1CCN(Cc2c(F)cccc2)CC1)CCOC)c1occc1
• Canonical SMILES: COCCN(C(=O)c1ccco1)CC1CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C21H27FN2O3/c1-26-14-12-24(21(25)20-7-4-13-27-20)15-17-8-10-23(11-9-17)16-18-5-2-3-6-19(18)22/h2-7,13,17H,8-12,14-16H2,1H3
• InChIKey: JEKUQVOMAWVBOL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.14933567
• LogD (pH = 7.4): 1.9159203
• Log P: 2.6390913
• 摩尔折射率: 103.4623 cm^3
• 极化性: 39.205048 Å^3
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.71
• LOG S: -2.99
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 7