1-[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-2-(1H-indazol-1-yl)ethan-1-one

• ChemBase编号: 769814
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: n1(ncc2c1cccc2)CC(=O)N1C[C@@H]([C@@](CC1)(O)C)Cc1ccccc1
• Canonical SMILES: O=C(N1CC[C@@]([C@H](C1)Cc1ccccc1)(C)O)Cn1ncc2c1cccc2
• InChI: InChI=1S/C22H25N3O2/c1-22(27)11-12-24(15-19(22)13-17-7-3-2-4-8-17)21(26)16-25-20-10-6-5-9-18(20)14-23-25/h2-10,14,19,27H,11-13,15-16H2,1H3/t19-,22+/m0/s1
• InChIKey: VGNMNGMJLWSMBQ-SIKLNZKXSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-2-(1H-indazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-2-(indazol-1-yl)ethanone
• 别名: (3S*,4R*)-3-benzyl-1-(1H-indazol-1-ylacetyl)-4-methylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.696479
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1946979
• LogD (pH = 7.4): 2.1947088
• Log P: 2.194709
• 摩尔折射率: 116.4642 cm^3
• 极化性: 41.92353 Å^3
• 极化表面积: 58.36 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: 3
• 质子供体: 1
• Log P: 3.46
• LOG S: -4.8
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 4