(3R,4R)-4-cyclobutyl-3-methyl-1-(3-propyl-1H-pyrazole-4-carbonyl)piperidin-4-ol

• ChemBase编号: 359642
• 分子式: C17H27N3O2
• 平均质量: 305.41518
• 单一同位素质量: 305.21032712
• SMILES: c1(C(=O)N2C[C@H]([C@@](CC2)(C2CCC2)O)C)c(n[nH]c1)CCC
• Canonical SMILES: CCCc1n[nH]cc1C(=O)N1CC[C@@]([C@@H](C1)C)(O)C1CCC1
• InChI: InChI=1S/C17H27N3O2/c1-3-5-15-14(10-18-19-15)16(21)20-9-8-17(22,12(2)11-20)13-6-4-7-13/h10,12-13,22H,3-9,11H2,1-2H3,(H,18,19)/t12-,17+/m1/s1
• InChIKey: MMZPYSDPQQJOHH-PXAZEXFGSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-cyclobutyl-3-methyl-1-(3-propyl-1H-pyrazole-4-carbonyl)piperidin-4-ol
• IUPAC传统名: (3R,4R)-4-cyclobutyl-3-methyl-1-(3-propyl-1H-pyrazole-4-carbonyl)piperidin-4-ol
• 别名: (3R*,4R*)-4-cyclobutyl-3-methyl-1-[(3-propyl-1H-pyrazol-4-yl)carbonyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 11.470122
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7980448
• LogD (pH = 7.4): 1.7981561
• Log P: 1.7981948
• 摩尔折射率: 87.0099 cm^3
• 极化性: 33.007668 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: 2.0
• LOG S: -3.13
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 4