4-(4-chlorophenyl)-1-[4-(3-hydroxypyrrolidin-1-yl)pyrimidin-2-yl]piperidin-4-ol

• ChemBase编号: 561543
• 分子式: C19H23ClN4O2
• 平均质量: 374.86452
• 单一同位素质量: 374.15095368
• SMILES: n1c(N2CCC(CC2)(c2ccc(cc2)Cl)O)nccc1N1CC(CC1)O
• Canonical SMILES: OC1CCN(C1)c1ccnc(n1)N1CCC(CC1)(O)c1ccc(cc1)Cl
• InChI: InChI=1S/C19H23ClN4O2/c20-15-3-1-14(2-4-15)19(26)7-11-23(12-8-19)18-21-9-5-17(22-18)24-10-6-16(25)13-24/h1-5,9,16,25-26H,6-8,10-13H2
• InChIKey: QNXLQHRXNQIPRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-chlorophenyl)-1-[4-(3-hydroxypyrrolidin-1-yl)pyrimidin-2-yl]piperidin-4-ol
• IUPAC传统名: 4-(4-chlorophenyl)-1-[4-(3-hydroxypyrrolidin-1-yl)pyrimidin-2-yl]piperidin-4-ol
• 别名: 4-(4-chlorophenyl)-1-[4-(3-hydroxypyrrolidin-1-yl)pyrimidin-2-yl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.90779
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.2168536
• LogD (pH = 7.4): 2.2529147
• Log P: 2.3675127
• 摩尔折射率: 103.7292 cm^3
• 极化性: 38.649338 Å^3
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.36
• LOG S: -3.95
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 3