1-[3-(hydroxymethyl)-3-(3-methylbut-2-en-1-yl)piperidin-1-yl]-3-(pyridin-3-yl)propan-1-one

• ChemBase编号: 515721
• 分子式: C19H28N2O2
• 平均质量: 316.43782
• 单一同位素质量: 316.21507815
• SMILES: N1(C(=O)CCc2cnccc2)CC(CC=C(C)C)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)CCc1cccnc1)CC=C(C)C
• InChI: InChI=1S/C19H28N2O2/c1-16(2)8-10-19(15-22)9-4-12-21(14-19)18(23)7-6-17-5-3-11-20-13-17/h3,5,8,11,13,22H,4,6-7,9-10,12,14-15H2,1-2H3
• InChIKey: LHPTWUWKYWVNKL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.060665
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9141022
• LogD (pH = 7.4): 2.0046918
• Log P: 2.006014
• 摩尔折射率: 93.4133 cm^3
• 极化性: 36.067913 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: 2.55
• LOG S: -2.38
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 6