[3-(cyclopropylmethyl)-1-{[6-(trifluoromethyl)pyridin-3-yl]methyl}piperidin-3-yl]methanol

• ChemBase编号: 496491
• 分子式: C17H23F3N2O
• 平均质量: 328.3725296
• 单一同位素质量: 328.17624803
• SMILES: C(c1ncc(CN2CC(CC3CC3)(CO)CCC2)cc1)(F)(F)F
• Canonical SMILES: OCC1(CCCN(C1)Cc1ccc(nc1)C(F)(F)F)CC1CC1
• InChI: InChI=1S/C17H23F3N2O/c18-17(19,20)15-5-4-14(9-21-15)10-22-7-1-6-16(11-22,12-23)8-13-2-3-13/h4-5,9,13,23H,1-3,6-8,10-12H2
• InChIKey: PDMQMGFMANGKNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(cyclopropylmethyl)-1-{[6-(trifluoromethyl)pyridin-3-yl]methyl}piperidin-3-yl]methanol
• IUPAC传统名: [3-(cyclopropylmethyl)-1-{[6-(trifluoromethyl)pyridin-3-yl]methyl}piperidin-3-yl]methanol
• 别名: (3-(cyclopropylmethyl)-1-{[6-(trifluoromethyl)pyridin-3-yl]methyl}piperidin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.070783
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.25735745
• LogD (pH = 7.4): 2.028431
• Log P: 2.9856682
• 摩尔折射率: 82.7803 cm^3
• 极化性: 31.40995 Å^3
• 极化表面积: 36.36 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: 2.46
• LOG S: -2.69
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 6