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

• ChemBase编号: 393270
• 分子式: C28H32FN3O
• 平均质量: 445.5715832
• 单一同位素质量: 445.25294088
• SMILES: c1(C(=O)N(CC2CCN(CCc3ccc(F)cc3)CC2)C)cc(nc2c1cccc2)C1CC1
• Canonical SMILES: Fc1ccc(cc1)CCN1CCC(CC1)CN(C(=O)c1cc(nc2c1cccc2)C1CC1)C
• InChI: InChI=1S/C28H32FN3O/c1-31(19-21-13-16-32(17-14-21)15-12-20-6-10-23(29)11-7-20)28(33)25-18-27(22-8-9-22)30-26-5-3-2-4-24(25)26/h2-7,10-11,18,21-22H,8-9,12-17,19H2,1H3
• InChIKey: VTNFIWDDMVUJPH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 4.9833026
• 摩尔折射率: 130.6949 cm^3
• 极化性: 51.04959 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
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8092794
• LogD (pH = 7.4): 3.4289033

Provided by Chembridge

• Log P: 4.58
• LOG S: -6.28
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 0