(3R,4R)-1-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-4-cyclobutyl-3-methylpiperidin-4-ol

• ChemBase编号: 514725
• 分子式: C19H26ClN3O
• 平均质量: 347.88224
• 单一同位素质量: 347.17644015
• SMILES: c1(nn(c2c1c(Cl)ccc2)C)CN1C[C@H]([C@@](CC1)(C1CCC1)O)C
• Canonical SMILES: C[C@@H]1CN(CC[C@@]1(O)C1CCC1)Cc1nn(c2c1c(Cl)ccc2)C
• InChI: InChI=1S/C19H26ClN3O/c1-13-11-23(10-9-19(13,24)14-5-3-6-14)12-16-18-15(20)7-4-8-17(18)22(2)21-16/h4,7-8,13-14,24H,3,5-6,9-12H2,1-2H3/t13-,19+/m1/s1
• InChIKey: DTCPLJMSTHCCCM-YJYMSZOUSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-4-cyclobutyl-3-methylpiperidin-4-ol
• IUPAC传统名: (3R,4R)-1-[(4-chloro-1-methylindazol-3-yl)methyl]-4-cyclobutyl-3-methylpiperidin-4-ol
• 别名: (3R*,4R*)-1-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-4-cyclobutyl-3-methylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.281128
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9615001
• LogD (pH = 7.4): 2.6152165
• Log P: 2.9931948
• 摩尔折射率: 108.6877 cm^3
• 极化性: 39.22366 Å^3
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.18
• LOG S: -3.44
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 3