{3-[(3-chlorophenyl)methyl]-1-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}piperidin-3-yl}methanol

• ChemBase编号: 431400
• 分子式: C25H28ClN3O
• 平均质量: 421.96232
• 单一同位素质量: 421.19209021
• SMILES: c1(ncc(CN2CC(Cc3cc(Cl)ccc3)(CO)CCC2)cn1)c1cc(ccc1)C
• Canonical SMILES: OCC1(CCCN(C1)Cc1cnc(nc1)c1cccc(c1)C)Cc1cccc(c1)Cl
• InChI: InChI=1S/C25H28ClN3O/c1-19-5-2-7-22(11-19)24-27-14-21(15-28-24)16-29-10-4-9-25(17-29,18-30)13-20-6-3-8-23(26)12-20/h2-3,5-8,11-12,14-15,30H,4,9-10,13,16-18H2,1H3
• InChIKey: CQARXOVJXPWBMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[(3-chlorophenyl)methyl]-1-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}piperidin-3-yl}methanol
• IUPAC传统名: {3-[(3-chlorophenyl)methyl]-1-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}piperidin-3-yl}methanol
• 别名: (3-(3-chlorobenzyl)-1-{[2-(3-methylphenyl)-5-pyrimidinyl]methyl}-3-piperidinyl)methanol

理论计算性质

JChem

• Acid pKa: 15.060435
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.598414
• LogD (pH = 7.4): 4.3901367
• Log P: 5.3211527
• 摩尔折射率: 134.0045 cm^3
• 极化性: 48.119034 Å^3
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.49
• LOG S: -5.23
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 6