[3-(cyclopropylmethyl)-1-(4-methylpyridin-2-yl)piperidin-3-yl]methanol

• ChemBase编号: 784115
• 分子式: C16H24N2O
• 平均质量: 260.37456
• 单一同位素质量: 260.1888634
• SMILES: N1(c2nccc(c2)C)CC(CC2CC2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)c1nccc(c1)C)CC1CC1
• InChI: InChI=1S/C16H24N2O/c1-13-5-7-17-15(9-13)18-8-2-6-16(11-18,12-19)10-14-3-4-14/h5,7,9,14,19H,2-4,6,8,10-12H2,1H3
• InChIKey: WVJFAQKAPKAWSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(cyclopropylmethyl)-1-(4-methylpyridin-2-yl)piperidin-3-yl]methanol
• IUPAC传统名: [3-(cyclopropylmethyl)-1-(4-methylpyridin-2-yl)piperidin-3-yl]methanol
• 别名: [3-(cyclopropylmethyl)-1-(4-methylpyridin-2-yl)piperidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.070041
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6965023
• LogD (pH = 7.4): 2.7825933
• Log P: 2.9964952
• 摩尔折射率: 78.4192 cm^3
• 极化性: 29.910717 Å^3
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.64
• LOG S: -3.35
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 4