(1-{4-[4-(2-chlorophenyl)piperidin-4-yl]pyrimidin-2-yl}piperidin-4-yl)methanol

• ChemBase编号: 670426
• 分子式: C21H27ClN4O
• 平均质量: 386.91828
• 单一同位素质量: 386.18733918
• SMILES: c1(nc(C2(c3c(Cl)cccc3)CCNCC2)ccn1)N1CCC(CC1)CO
• Canonical SMILES: OCC1CCN(CC1)c1nccc(n1)C1(CCNCC1)c1ccccc1Cl
• InChI: InChI=1S/C21H27ClN4O/c22-18-4-2-1-3-17(18)21(8-11-23-12-9-21)19-5-10-24-20(25-19)26-13-6-16(15-27)7-14-26/h1-5,10,16,23,27H,6-9,11-15H2
• InChIKey: LANFYVKMJGZDMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{4-[4-(2-chlorophenyl)piperidin-4-yl]pyrimidin-2-yl}piperidin-4-yl)methanol
• IUPAC传统名: (1-{4-[4-(2-chlorophenyl)piperidin-4-yl]pyrimidin-2-yl}piperidin-4-yl)methanol
• 别名: (1-{4-[4-(2-chlorophenyl)-4-piperidinyl]-2-pyrimidinyl}-4-piperidinyl)methanol

理论计算性质

JChem

• Acid pKa: 15.467149
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.06919997
• LogD (pH = 7.4): 0.7351562
• Log P: 3.1440368
• 摩尔折射率: 120.5575 cm^3
• 极化性: 42.00108 Å^3
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.04
• LOG S: -3.61
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 4