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

• ChemBase编号: 841654
• 分子式: C28H35N3O2
• 平均质量: 445.5964
• 单一同位素质量: 445.27292738
• SMILES: N(C(=O)c1nc2c(cc1)cccc2)(CC1CCN(Cc2c(OC)cccc2)CC1)CC(C)C
• Canonical SMILES: COc1ccccc1CN1CCC(CC1)CN(C(=O)c1ccc2c(n1)cccc2)CC(C)C
• InChI: InChI=1S/C28H35N3O2/c1-21(2)18-31(28(32)26-13-12-23-8-4-6-10-25(23)29-26)19-22-14-16-30(17-15-22)20-24-9-5-7-11-27(24)33-3/h4-13,21-22H,14-20H2,1-3H3
• InChIKey: AJDQDOVLQNRDFD-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-2-carboxamide
• IUPAC传统名: N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-N-(2-methylpropyl)quinoline-2-carboxamide
• 别名: N-isobutyl-N-{[1-(2-methoxybenzyl)-4-piperidinyl]methyl}-2-quinolinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3195467
• LogD (pH = 7.4): 4.084302
• Log P: 5.113255
• 摩尔折射率: 133.5682 cm^3
• 极化性: 53.000397 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: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.73
• LOG S: -4.01
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6