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

• ChemBase编号: 600810
• 分子式: C25H28FN3O
• 平均质量: 405.5077232
• 单一同位素质量: 405.22164075
• SMILES: C(=O)(c1ncc2c(c1)cccc2)N(CC1CN(CCc2ccc(F)cc2)CCC1)C
• Canonical SMILES: Fc1ccc(cc1)CCN1CCCC(C1)CN(C(=O)c1ncc2c(c1)cccc2)C
• InChI: InChI=1S/C25H28FN3O/c1-28(25(30)24-15-21-6-2-3-7-22(21)16-27-24)17-20-5-4-13-29(18-20)14-12-19-8-10-23(26)11-9-19/h2-3,6-11,15-16,20H,4-5,12-14,17-18H2,1H3
• InChIKey: VPJKJGUDHNQASZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9382522
• LogD (pH = 7.4): 2.5539699
• Log P: 4.1136928
• 摩尔折射率: 118.6054 cm^3
• 极化性: 46.32814 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.43
• LOG S: -4.9
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 6