1-[4-(1-hydroxy-3-methylbutyl)piperidin-1-yl]-3-(pyridin-4-yl)propan-1-one

• ChemBase编号: 620597
• 分子式: C18H28N2O2
• 平均质量: 304.42712
• 单一同位素质量: 304.21507815
• SMILES: N1(C(=O)CCc2ccncc2)CCC(C(CC(C)C)O)CC1
• Canonical SMILES: OC(C1CCN(CC1)C(=O)CCc1ccncc1)CC(C)C
• InChI: InChI=1S/C18H28N2O2/c1-14(2)13-17(21)16-7-11-20(12-8-16)18(22)4-3-15-5-9-19-10-6-15/h5-6,9-10,14,16-17,21H,3-4,7-8,11-13H2,1-2H3
• InChIKey: SRPRIPPPHNEMAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(1-hydroxy-3-methylbutyl)piperidin-1-yl]-3-(pyridin-4-yl)propan-1-one
• IUPAC传统名: 1-[4-(1-hydroxy-3-methylbutyl)piperidin-1-yl]-3-(pyridin-4-yl)propan-1-one
• 别名: 3-methyl-1-{1-[3-(4-pyridinyl)propanoyl]-4-piperidinyl}-1-butanol

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): 1.8110796
• LogD (pH = 7.4): 1.9259044
• Log P: 1.9276453
• 摩尔折射率: 88.06 cm^3
• 极化性: 34.465668 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
• Acid pKa: 14.93864
• 质子受体: 3

Provided by Chembridge

• 质子供体: 1
• Log P: 2.04
• LOG S: -1.86
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3