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

• ChemBase编号: 727511
• 分子式: C27H33N3O
• 平均质量: 415.57042
• 单一同位素质量: 415.26236269
• SMILES: c1(ncc(CN2CCC(CC2)(CO)CCCc2ccccc2)cn1)c1c(C)cccc1
• Canonical SMILES: OCC1(CCCc2ccccc2)CCN(CC1)Cc1cnc(nc1)c1ccccc1C
• InChI: InChI=1S/C27H33N3O/c1-22-8-5-6-12-25(22)26-28-18-24(19-29-26)20-30-16-14-27(21-31,15-17-30)13-7-11-23-9-3-2-4-10-23/h2-6,8-10,12,18-19,31H,7,11,13-17,20-21H2,1H3
• InChIKey: ZVXBSEOFIUZBQG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.105743
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.727208
• LogD (pH = 7.4): 4.5189238
• Log P: 5.4515038
• 摩尔折射率: 138.5557 cm^3
• 极化性: 49.99591 Å^3
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.54
• LOG S: -5.61
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 8