(1-{[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl}-3-(3-phenylpropyl)piperidin-3-yl)methanol

• ChemBase编号: 354466
• 分子式: C27H33N3O2
• 平均质量: 431.56982
• 单一同位素质量: 431.25727731
• SMILES: c1(ncc(CN2CC(CO)(CCCc3ccccc3)CCC2)cn1)c1ccc(cc1)OC
• Canonical SMILES: OCC1(CCCc2ccccc2)CCCN(C1)Cc1cnc(nc1)c1ccc(cc1)OC
• InChI: InChI=1S/C27H33N3O2/c1-32-25-12-10-24(11-13-25)26-28-17-23(18-29-26)19-30-16-6-15-27(20-30,21-31)14-5-9-22-7-3-2-4-8-22/h2-4,7-8,10-13,17-18,31H,5-6,9,14-16,19-21H2,1H3
• InChIKey: DBQMFTCJHYMDHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl}-3-(3-phenylpropyl)piperidin-3-yl)methanol
• IUPAC传统名: (1-{[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl}-3-(3-phenylpropyl)piperidin-3-yl)methanol
• 别名: [1-{[2-(4-methoxyphenyl)-5-pyrimidinyl]methyl}-3-(3-phenylpropyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.071244
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.127625
• LogD (pH = 7.4): 3.9183333
• Log P: 4.901552
• 摩尔折射率: 139.8237 cm^3
• 极化性: 50.71487 Å^3
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.38
• LOG S: -4.66
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 8