(3S)-1-[5-(4,4-difluoropiperidine-1-carbonyl)-1-methyl-1H-1,3-benzodiazol-2-yl]pyrrolidin-3-ol

• ChemBase编号: 702355
• 分子式: C18H22F2N4O2
• 平均质量: 364.3896864
• 单一同位素质量: 364.1710824
• SMILES: c1(nc2c(n1C)ccc(C(=O)N1CCC(CC1)(F)F)c2)N1C[C@H](CC1)O
• Canonical SMILES: O[C@H]1CCN(C1)c1nc2c(n1C)ccc(c2)C(=O)N1CCC(CC1)(F)F
• InChI: InChI=1S/C18H22F2N4O2/c1-22-15-3-2-12(16(26)23-8-5-18(19,20)6-9-23)10-14(15)21-17(22)24-7-4-13(25)11-24/h2-3,10,13,25H,4-9,11H2,1H3/t13-/m0/s1
• InChIKey: UPSWVKCHSANUHZ-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-1-[5-(4,4-difluoropiperidine-1-carbonyl)-1-methyl-1H-1,3-benzodiazol-2-yl]pyrrolidin-3-ol
• IUPAC传统名: (3S)-1-[5-(4,4-difluoropiperidine-1-carbonyl)-1-methyl-1,3-benzodiazol-2-yl]pyrrolidin-3-ol
• 别名: (3S)-1-{5-[(4,4-difluoro-1-piperidinyl)carbonyl]-1-methyl-1H-benzimidazol-2-yl}-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.827527
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7451957
• LogD (pH = 7.4): 1.8988926
• Log P: 1.9012902
• 摩尔折射率: 93.1004 cm^3
• 极化性: 35.582203 Å^3
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.27
• LOG S: -2.94
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 2