N-ethyl-N-({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl)-6-methylpyridine-3-carboxamide

• ChemBase编号: 678365
• 分子式: C23H30FN3O
• 平均质量: 383.5022032
• 单一同位素质量: 383.23729082
• SMILES: C(=O)(c1cnc(cc1)C)N(CC1CN(CCc2cc(F)ccc2)CCC1)CC
• Canonical SMILES: CCN(C(=O)c1ccc(nc1)C)CC1CCCN(C1)CCc1cccc(c1)F
• InChI: InChI=1S/C23H30FN3O/c1-3-27(23(28)21-10-9-18(2)25-15-21)17-20-7-5-12-26(16-20)13-11-19-6-4-8-22(24)14-19/h4,6,8-10,14-15,20H,3,5,7,11-13,16-17H2,1-2H3
• InChIKey: ZMFRXEQCBLJPTE-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)-6-methylpyridine-3-carboxamide
• IUPAC传统名: N-ethyl-N-({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl)-6-methylpyridine-3-carboxamide
• 别名: N-ethyl-N-({1-[2-(3-fluorophenyl)ethyl]-3-piperidinyl}methyl)-6-methylnicotinamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.25107053
• LogD (pH = 7.4): 2.0094457
• Log P: 3.226544
• 摩尔折射率: 111.8673 cm^3
• 极化性: 42.40748 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: 3.28
• LOG S: -4.55
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 6