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

• ChemBase编号: 574977
• 分子式: C26H31N3O2
• 平均质量: 417.54324
• 单一同位素质量: 417.24162725
• SMILES: c1(ncc(CN2CCC(CC2)(CO)CCOc2ccccc2)cn1)c1c(C)cccc1
• Canonical SMILES: OCC1(CCOc2ccccc2)CCN(CC1)Cc1cnc(nc1)c1ccccc1C
• InChI: InChI=1S/C26H31N3O2/c1-21-7-5-6-10-24(21)25-27-17-22(18-28-25)19-29-14-11-26(20-30,12-15-29)13-16-31-23-8-3-2-4-9-23/h2-10,17-18,30H,11-16,19-20H2,1H3
• InChIKey: BSIHOCFCJDSIQO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.101775
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7133188
• LogD (pH = 7.4): 3.502521
• Log P: 4.337888
• 摩尔折射率: 135.4473 cm^3
• 极化性: 48.871628 Å^3
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.43
• LOG S: -4.82
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 8