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

• ChemBase编号: 833294
• 分子式: C25H28FN3O
• 平均质量: 405.5077232
• 单一同位素质量: 405.22164075
• SMILES: c1(C(=O)N(CC2CCN(CCc3cc(F)ccc3)CC2)C)cc2c(nc1)cccc2
• Canonical SMILES: Fc1cccc(c1)CCN1CCC(CC1)CN(C(=O)c1cnc2c(c1)cccc2)C
• InChI: InChI=1S/C25H28FN3O/c1-28(25(30)22-16-21-6-2-3-8-24(21)27-17-22)18-20-10-13-29(14-11-20)12-9-19-5-4-7-23(26)15-19/h2-8,15-17,20H,9-14,18H2,1H3
• InChIKey: LDYKXVPEFCWKOC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1416012
• LogD (pH = 7.4): 2.881287
• Log P: 4.072136
• 摩尔折射率: 118.7042 cm^3
• 极化性: 46.329617 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: 3.64
• LOG S: -4.88
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 6