1-{[(3R,4R)-1-[5-chloro-3-(trifluoromethyl)pyridin-2-yl]-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}piperidin-4-ol

• ChemBase编号: 500048
• 分子式: C17H23ClF3N3O2
• 平均质量: 393.8316296
• 单一同位素质量: 393.14308933
• SMILES: N1(c2c(C(F)(F)F)cc(cn2)Cl)C[C@H]([C@H](C1)CO)CN1CCC(CC1)O
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCC(CC1)O)c1ncc(cc1C(F)(F)F)Cl
• InChI: InChI=1S/C17H23ClF3N3O2/c18-13-5-15(17(19,20)21)16(22-6-13)24-8-11(12(9-24)10-25)7-23-3-1-14(26)2-4-23/h5-6,11-12,14,25-26H,1-4,7-10H2/t11-,12-/m1/s1
• InChIKey: BSHCHZCRFFFQNW-VXGBXAGGSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[(3R,4R)-1-[5-chloro-3-(trifluoromethyl)pyridin-2-yl]-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}piperidin-4-ol
• IUPAC传统名: 1-{[(3R,4R)-1-[5-chloro-3-(trifluoromethyl)pyridin-2-yl]-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}piperidin-4-ol
• 别名: 1-{[(3R*,4R*)-1-[5-chloro-3-(trifluoromethyl)pyridin-2-yl]-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.981197
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.769442
• LogD (pH = 7.4): -0.08755117
• Log P: 1.3122734
• 摩尔折射率: 95.0168 cm^3
• 极化性: 35.233707 Å^3
• 极化表面积: 59.83 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: 2.08
• LOG S: -2.84
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 5