1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one

• ChemBase编号: 754693
• 分子式: C16H25N3O3
• 平均质量: 307.388
• 单一同位素质量: 307.18959168
• SMILES: n1[nH]c2c(c1CCC(=O)N1C[C@@H]([C@@](CC1)(O)C)O)CCCC2
• Canonical SMILES: O=C(N1CC[C@@]([C@H](C1)O)(C)O)CCc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C16H25N3O3/c1-16(22)8-9-19(10-14(16)20)15(21)7-6-13-11-4-2-3-5-12(11)17-18-13/h14,20,22H,2-10H2,1H3,(H,17,18)/t14-,16+/m0/s1
• InChIKey: LCDXURGJMVQLBH-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one
• IUPAC传统名: 1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one
• 别名: (3S*,4R*)-4-methyl-1-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]piperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.462385
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.0014325941
• LogD (pH = 7.4): -0.0012411308
• Log P: -0.0012383086
• 摩尔折射率: 83.8191 cm^3
• 极化性: 31.947914 Å^3
• 极化表面积: 89.45 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: 4
• 质子供体: 3
• Log P: 1.05
• LOG S: -2.34
• 极化表面积: 89.45 Å^2
• 可自由旋转的化学键: 3