6-(pyrrolidin-1-ylmethyl)-4-[4-(trifluoromethyl)pyridin-2-yl]-1,4-oxazepan-6-ol

• ChemBase编号: 786987
• 分子式: C16H22F3N3O2
• 平均质量: 345.3599896
• 单一同位素质量: 345.16641162
• SMILES: N1(c2cc(C(F)(F)F)ccn2)CC(CN2CCCC2)(O)COCC1
• Canonical SMILES: OC1(COCCN(C1)c1nccc(c1)C(F)(F)F)CN1CCCC1
• InChI: InChI=1S/C16H22F3N3O2/c17-16(18,19)13-3-4-20-14(9-13)22-7-8-24-12-15(23,11-22)10-21-5-1-2-6-21/h3-4,9,23H,1-2,5-8,10-12H2
• InChIKey: LJFFKANRANERAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(pyrrolidin-1-ylmethyl)-4-[4-(trifluoromethyl)pyridin-2-yl]-1,4-oxazepan-6-ol
• IUPAC传统名: 6-(pyrrolidin-1-ylmethyl)-4-[4-(trifluoromethyl)pyridin-2-yl]-1,4-oxazepan-6-ol
• 别名: 6-(pyrrolidin-1-ylmethyl)-4-[4-(trifluoromethyl)pyridin-2-yl]-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 13.266935
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8724426
• LogD (pH = 7.4): 0.11461536
• Log P: 1.8352985
• 摩尔折射率: 85.1036 cm^3
• 极化性: 31.51564 Å^3
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.14
• LOG S: -2.15
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 4