N-[2-(dimethylamino)ethyl]-N-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)furan-2-carboxamide

• ChemBase编号: 509463
• 分子式: C22H30FN3O2
• 平均质量: 387.4909032
• 单一同位素质量: 387.23220544
• SMILES: C(=O)(N(CC1CN(Cc2c(F)cccc2)CCC1)CCN(C)C)c1occc1
• Canonical SMILES: CN(CCN(C(=O)c1ccco1)CC1CCCN(C1)Cc1ccccc1F)C
• InChI: InChI=1S/C22H30FN3O2/c1-24(2)12-13-26(22(27)21-10-6-14-28-21)16-18-7-5-11-25(15-18)17-19-8-3-4-9-20(19)23/h3-4,6,8-10,14,18H,5,7,11-13,15-17H2,1-2H3
• InChIKey: GCJXWBBSZKMEDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-N-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)furan-2-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-N-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)furan-2-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-N-{[1-(2-fluorobenzyl)piperidin-3-yl]methyl}-2-furamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.5370405
• LogD (pH = 7.4): 0.9776585
• Log P: 2.746268
• 摩尔折射率: 110.3391 cm^3
• 极化性: 41.860733 Å^3
• 极化表面积: 39.93 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: 2.87
• LOG S: -4.48
• 极化表面积: 39.93 Å^2
• 可自由旋转的化学键: 8