2-(2-{[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]methyl}-1H-pyrrol-1-yl)pyrimidine

• ChemBase编号: 774824
• 分子式: C27H26N4O
• 平均质量: 422.52154
• 单一同位素质量: 422.21066147
• SMILES: n1(c(CN2CC(C(=O)c3c4c5c(cc3)CCc5ccc4)CCC2)ccc1)c1ncccn1
• Canonical SMILES: O=C(c1ccc2c3c1cccc3CC2)C1CCCN(C1)Cc1cccn1c1ncccn1
• InChI: InChI=1S/C27H26N4O/c32-26(24-12-11-20-10-9-19-5-1-8-23(24)25(19)20)21-6-2-15-30(17-21)18-22-7-3-16-31(22)27-28-13-4-14-29-27/h1,3-5,7-8,11-14,16,21H,2,6,9-10,15,17-18H2
• InChIKey: RROQXAUQIKYEJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]methyl}-1H-pyrrol-1-yl)pyrimidine
• IUPAC传统名: 2-(2-{[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]methyl}pyrrol-1-yl)pyrimidine
• 别名: 1,2-dihydro-5-acenaphthylenyl(1-{[1-(2-pyrimidinyl)-1H-pyrrol-2-yl]methyl}-3-piperidinyl)methanone

理论计算性质

JChem

• Acid pKa: 16.410149
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.637175
• LogD (pH = 7.4): 4.3992796
• Log P: 5.087289
• 摩尔折射率: 137.6163 cm^3
• 极化性: 49.543945 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.55
• LOG S: -4.82
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5