3-({4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl}methyl)pyrrolidin-3-ol

• ChemBase编号: 394523
• 分子式: C17H23F3N2O2
• 平均质量: 344.3719296
• 单一同位素质量: 344.17116265
• SMILES: C(c1cc(OC2CCN(CC3(CCNC3)O)CC2)ccc1)(F)(F)F
• Canonical SMILES: OC1(CNCC1)CN1CCC(CC1)Oc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H23F3N2O2/c18-17(19,20)13-2-1-3-15(10-13)24-14-4-8-22(9-5-14)12-16(23)6-7-21-11-16/h1-3,10,14,21,23H,4-9,11-12H2
• InChIKey: DALDQPZVAQTDOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl}methyl)pyrrolidin-3-ol
• IUPAC传统名: 3-({4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl}methyl)pyrrolidin-3-ol
• 别名: 3-({4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl}methyl)pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.016314
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.715026
• LogD (pH = 7.4): -1.7759054
• Log P: 1.5376943
• 摩尔折射率: 85.4189 cm^3
• 极化性: 32.688957 Å^3
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.69
• LOG S: -3.0
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 5