N-ethyl-N-({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl)pyridine-4-carboxamide

• ChemBase编号: 375828
• 分子式: C22H28FN3O
• 平均质量: 369.4756232
• 单一同位素质量: 369.22164075
• SMILES: C(=O)(N(CC1CN(CCc2cc(F)ccc2)CCC1)CC)c1ccncc1
• Canonical SMILES: CCN(C(=O)c1ccncc1)CC1CCCN(C1)CCc1cccc(c1)F
• InChI: InChI=1S/C22H28FN3O/c1-2-26(22(27)20-8-11-24-12-9-20)17-19-6-4-13-25(16-19)14-10-18-5-3-7-21(23)15-18/h3,5,7-9,11-12,15,19H,2,4,6,10,13-14,16-17H2,1H3
• InChIKey: MBHUSAMYNQKPFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl)pyridine-4-carboxamide
• IUPAC传统名: N-ethyl-N-({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl)pyridine-4-carboxamide
• 别名: N-ethyl-N-({1-[2-(3-fluorophenyl)ethyl]-3-piperidinyl}methyl)isonicotinamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.14268616
• LogD (pH = 7.4): 1.8778034
• Log P: 3.0951736
• 摩尔折射率: 107.2758 cm^3
• 极化性: 40.64213 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.78
• LOG S: -3.45
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 6