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

• ChemBase编号: 673162
• 分子式: C23H30FN3O2
• 平均质量: 399.5016032
• 单一同位素质量: 399.23220544
• SMILES: C(=O)(c1c(nccc1)OC)N(CC1CN(CCc2cc(F)ccc2)CCC1)CC
• Canonical SMILES: CCN(C(=O)c1cccnc1OC)CC1CCCN(C1)CCc1cccc(c1)F
• InChI: InChI=1S/C23H30FN3O2/c1-3-27(23(28)21-10-5-12-25-22(21)29-2)17-19-8-6-13-26(16-19)14-11-18-7-4-9-20(24)15-18/h4-5,7,9-10,12,15,19H,3,6,8,11,13-14,16-17H2,1-2H3
• InChIKey: BRDVWLDYZWOOEP-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)-2-methoxypyridine-3-carboxamide
• IUPAC传统名: N-ethyl-N-({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl)-2-methoxypyridine-3-carboxamide
• 别名: N-ethyl-N-({1-[2-(3-fluorophenyl)ethyl]-3-piperidinyl}methyl)-2-methoxynicotinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.60652834
• LogD (pH = 7.4): 2.3459647
• Log P: 3.53196
• 摩尔折射率: 114.0525 cm^3
• 极化性: 43.172894 Å^3
• 极化表面积: 45.67 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: 3.56
• LOG S: -4.17
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6