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

• ChemBase编号: 378382
• 分子式: C14H22N2O
• 平均质量: 234.33728
• 单一同位素质量: 234.17321333
• SMILES: N1(c2cc(ncc2)C)CC(CO)(CCC1)CC
• Canonical SMILES: CCC1(CO)CCCN(C1)c1ccnc(c1)C
• InChI: InChI=1S/C14H22N2O/c1-3-14(11-17)6-4-8-16(10-14)13-5-7-15-12(2)9-13/h5,7,9,17H,3-4,6,8,10-11H2,1-2H3
• InChIKey: VVZRULSSBZNKQF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 15.071065
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.30416378
• LogD (pH = 7.4): 0.4979476
• Log P: 1.7521248
• 摩尔折射率: 70.3086 cm^3
• 极化性: 26.95303 Å^3

Provided by Chembridge

• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 2
• 质子供体: 1
• Log P: 2.2
• LOG S: -2.79