1-[3-(hydroxymethyl)-3-[(2-methylphenyl)methyl]piperidin-1-yl]-3-(pyridin-4-yl)propan-1-one

• ChemBase编号: 454243
• 分子式: C22H28N2O2
• 平均质量: 352.46992
• 单一同位素质量: 352.21507815
• SMILES: N1(C(=O)CCc2ccncc2)CC(Cc2c(C)cccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)CCc1ccncc1)Cc1ccccc1C
• InChI: InChI=1S/C22H28N2O2/c1-18-5-2-3-6-20(18)15-22(17-25)11-4-14-24(16-22)21(26)8-7-19-9-12-23-13-10-19/h2-3,5-6,9-10,12-13,25H,4,7-8,11,14-17H2,1H3
• InChIKey: CBNXODDAIBSQSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(hydroxymethyl)-3-[(2-methylphenyl)methyl]piperidin-1-yl]-3-(pyridin-4-yl)propan-1-one
• IUPAC传统名: 1-[3-(hydroxymethyl)-3-[(2-methylphenyl)methyl]piperidin-1-yl]-3-(pyridin-4-yl)propan-1-one
• 别名: {3-(2-methylbenzyl)-1-[3-(4-pyridinyl)propanoyl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.059619
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7660966
• LogD (pH = 7.4): 2.8809216
• Log P: 2.8826625
• 摩尔折射率: 103.9489 cm^3
• 极化性: 40.306328 Å^3
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.5
• LOG S: -3.83
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 6