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

• ChemBase编号: 445657
• 分子式: C22H28N2O2
• 平均质量: 352.46992
• 单一同位素质量: 352.21507815
• SMILES: N1(C(=O)CCc2ccncc2)CCC(CC1)(CCc1ccccc1)CO
• Canonical SMILES: OCC1(CCc2ccccc2)CCN(CC1)C(=O)CCc1ccncc1
• InChI: InChI=1S/C22H28N2O2/c25-18-22(11-8-19-4-2-1-3-5-19)12-16-24(17-13-22)21(26)7-6-20-9-14-23-15-10-20/h1-5,9-10,14-15,25H,6-8,11-13,16-18H2
• InChIKey: BNWCGKKTOCATJF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.105164
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5413365
• LogD (pH = 7.4): 2.6561613
• Log P: 2.6579022
• 摩尔折射率: 103.6627 cm^3
• 极化性: 40.307987 Å^3
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.58
• LOG S: -4.11
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 7