1-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one

• ChemBase编号: 850650
• 分子式: C20H27N3O2S
• 平均质量: 373.51228
• 单一同位素质量: 373.18239812
• SMILES: c1([C@H]2[C@@H](CN(C(=O)CCc3n[nH]c4c3CCCC4)CC2)O)c(ccs1)C
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1sccc1C)C(=O)CCc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C20H27N3O2S/c1-13-9-11-26-20(13)15-8-10-23(12-18(15)24)19(25)7-6-17-14-4-2-3-5-16(14)21-22-17/h9,11,15,18,24H,2-8,10,12H2,1H3,(H,21,22)/t15-,18-/m1/s1
• InChIKey: RWPGFCLMVPKUED-CRAIPNDOSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one
• IUPAC传统名: 1-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one
• 别名: (3S*,4R*)-4-(3-methyl-2-thienyl)-1-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.330731
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.790768
• LogD (pH = 7.4): 2.7909596
• Log P: 2.7909622
• 摩尔折射率: 104.4159 cm^3
• 极化性: 39.467724 Å^3
• 极化表面积: 69.22 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: 2
• Log P: 2.52
• LOG S: -4.08
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 4