N-[2-({3-[3-(propan-2-yloxy)benzoyl]piperidin-1-yl}methyl)quinolin-5-yl]acetamide

• ChemBase编号: 864038
• 分子式: C27H31N3O3
• 平均质量: 445.55334
• 单一同位素质量: 445.23654187
• SMILES: n1c2c(c(NC(=O)C)ccc2)ccc1CN1CC(C(=O)c2cc(OC(C)C)ccc2)CCC1
• Canonical SMILES: CC(Oc1cccc(c1)C(=O)C1CCCN(C1)Cc1ccc2c(n1)cccc2NC(=O)C)C
• InChI: InChI=1S/C27H31N3O3/c1-18(2)33-23-9-4-7-20(15-23)27(32)21-8-6-14-30(16-21)17-22-12-13-24-25(28-19(3)31)10-5-11-26(24)29-22/h4-5,7,9-13,15,18,21H,6,8,14,16-17H2,1-3H3,(H,28,31)
• InChIKey: ILONIYLAUBZCIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-({3-[3-(propan-2-yloxy)benzoyl]piperidin-1-yl}methyl)quinolin-5-yl]acetamide
• IUPAC传统名: N-(2-{[3-(3-isopropoxybenzoyl)piperidin-1-yl]methyl}quinolin-5-yl)acetamide
• 别名: N-(2-{[3-(3-isopropoxybenzoyl)-1-piperidinyl]methyl}-5-quinolinyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.531281
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.259886
• LogD (pH = 7.4): 3.7663057
• Log P: 3.9904485
• 摩尔折射率: 130.5384 cm^3
• 极化性: 51.377018 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.72
• LOG S: -5.19
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6