1-{[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol

• ChemBase编号: 546390
• 分子式: C19H22F3N3O2
• 平均质量: 381.3920896
• 单一同位素质量: 381.16641162
• SMILES: n1c(onc1CC1CC1)CN1CCC(c2cc(C(F)(F)F)ccc2)(CC1)O
• Canonical SMILES: OC1(CCN(CC1)Cc1onc(n1)CC1CC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H22F3N3O2/c20-19(21,22)15-3-1-2-14(11-15)18(26)6-8-25(9-7-18)12-17-23-16(24-27-17)10-13-4-5-13/h1-3,11,13,26H,4-10,12H2
• InChIKey: OVZZBKNNRLGKDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
• IUPAC传统名: 1-{[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
• 别名: 1-{[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-4-[3-(trifluoromethyl)phenyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.931648
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8907064
• LogD (pH = 7.4): 2.9915452
• Log P: 3.0613809
• 摩尔折射率: 95.3427 cm^3
• 极化性: 35.17628 Å^3
• 极化表面积: 62.39 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: 5
• 质子供体: 1
• Log P: 2.42
• LOG S: -4.88
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 5