(3S,4R)-3-benzyl-4-methyl-1-(3-propyl-1H-pyrazole-5-carbonyl)piperidin-4-ol

• ChemBase编号: 543437
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: c1(C(=O)N2C[C@@H]([C@@](CC2)(O)C)Cc2ccccc2)[nH]nc(c1)CCC
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)N1CC[C@@]([C@H](C1)Cc1ccccc1)(C)O
• InChI: InChI=1S/C20H27N3O2/c1-3-7-17-13-18(22-21-17)19(24)23-11-10-20(2,25)16(14-23)12-15-8-5-4-6-9-15/h4-6,8-9,13,16,25H,3,7,10-12,14H2,1-2H3,(H,21,22)/t16-,20+/m0/s1
• InChIKey: NKIWXABUXAAAMN-OXJNMPFZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-3-benzyl-4-methyl-1-(3-propyl-1H-pyrazole-5-carbonyl)piperidin-4-ol
• IUPAC传统名: (3S,4R)-3-benzyl-4-methyl-1-(5-propyl-2H-pyrazole-3-carbonyl)piperidin-4-ol
• 别名: (3S*,4R*)-3-benzyl-4-methyl-1-[(3-propyl-1H-pyrazol-5-yl)carbonyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 9.768689
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4280856
• LogD (pH = 7.4): 2.4264202
• Log P: 2.4282305
• 摩尔折射率: 99.789 cm^3
• 极化性: 37.795235 Å^3
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.03
• LOG S: -3.42
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 5