N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-N-(2-methylpropyl)quinoline-3-carboxamide

• ChemBase编号: 533150
• 分子式: C28H35N3O2
• 平均质量: 445.5964
• 单一同位素质量: 445.27292738
• SMILES: c1(C(=O)N(CC2CCN(Cc3c(OC)cccc3)CC2)CC(C)C)cc2c(nc1)cccc2
• Canonical SMILES: COc1ccccc1CN1CCC(CC1)CN(C(=O)c1cnc2c(c1)cccc2)CC(C)C
• InChI: InChI=1S/C28H35N3O2/c1-21(2)18-31(28(32)25-16-23-8-4-6-10-26(23)29-17-25)19-22-12-14-30(15-13-22)20-24-9-5-7-11-27(24)33-3/h4-11,16-17,21-22H,12-15,18-20H2,1-3H3
• InChIKey: OXVCOFXUJHXCDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-N-(2-methylpropyl)quinoline-3-carboxamide
• IUPAC传统名: N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-N-(2-methylpropyl)quinoline-3-carboxamide
• 别名: N-isobutyl-N-{[1-(2-methoxybenzyl)-4-piperidinyl]methyl}-3-quinolinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9323518
• LogD (pH = 7.4): 3.6984346
• Log P: 4.7274046
• 摩尔折射率: 133.9402 cm^3
• 极化性: 52.995834 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: 4.73
• LOG S: -4.64
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6