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

• ChemBase编号: 646851
• 分子式: C27H33FN4O
• 平均质量: 448.5755232
• 单一同位素质量: 448.26383992
• SMILES: C(=O)(N(CC1CN(Cc2c(F)cccc2)CCC1)CCN(C)C)c1cc2c(nccc2)cc1
• Canonical SMILES: CN(CCN(C(=O)c1ccc2c(c1)cccn2)CC1CCCN(C1)Cc1ccccc1F)C
• InChI: InChI=1S/C27H33FN4O/c1-30(2)15-16-32(27(33)23-11-12-26-22(17-23)9-5-13-29-26)19-21-7-6-14-31(18-21)20-24-8-3-4-10-25(24)28/h3-5,8-13,17,21H,6-7,14-16,18-20H2,1-2H3
• InChIKey: ZKVFCSHKERVGBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-N-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)quinoline-6-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-N-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)quinoline-6-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-N-{[1-(2-fluorobenzyl)-3-piperidinyl]methyl}-6-quinolinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.5279336
• LogD (pH = 7.4): 2.0073516
• Log P: 3.843676
• 摩尔折射率: 131.8695 cm^3
• 极化性: 51.6152 Å^3
• 极化表面积: 39.68 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: 4.07
• LOG S: -3.11
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 7