[3-(3-methoxypropyl)-1-[3-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl]methanol

• ChemBase编号: 739538
• 分子式: C16H23F3N2O2
• 平均质量: 332.3612296
• 单一同位素质量: 332.17116265
• SMILES: c1(c(C(F)(F)F)cccn1)N1CC(CO)(CCC1)CCCOC
• Canonical SMILES: COCCCC1(CO)CCCN(C1)c1ncccc1C(F)(F)F
• InChI: InChI=1S/C16H23F3N2O2/c1-23-10-4-7-15(12-22)6-3-9-21(11-15)14-13(16(17,18)19)5-2-8-20-14/h2,5,8,22H,3-4,6-7,9-12H2,1H3
• InChIKey: GIOQDTIPDFEHHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(3-methoxypropyl)-1-[3-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl]methanol
• IUPAC传统名: [3-(3-methoxypropyl)-1-[3-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl]methanol
• 别名: {3-(3-methoxypropyl)-1-[3-(trifluoromethyl)-2-pyridinyl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.070404
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4614804
• LogD (pH = 7.4): 2.7389383
• Log P: 2.7440772
• 摩尔折射率: 83.2852 cm^3
• 极化性: 30.690796 Å^3
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.67
• LOG S: -3.9
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 7