(3S,4R)-4-methyl-3-(2-methylpropyl)-1-[3-(propan-2-yl)-1H-pyrazole-5-carbonyl]piperidin-4-ol

• ChemBase编号: 555383
• 分子式: C17H29N3O2
• 平均质量: 307.43106
• 单一同位素质量: 307.22597718
• SMILES: c1(C(=O)N2C[C@@H]([C@@](CC2)(O)C)CC(C)C)cc(n[nH]1)C(C)C
• Canonical SMILES: CC(C[C@H]1CN(CC[C@@]1(C)O)C(=O)c1[nH]nc(c1)C(C)C)C
• InChI: InChI=1S/C17H29N3O2/c1-11(2)8-13-10-20(7-6-17(13,5)22)16(21)15-9-14(12(3)4)18-19-15/h9,11-13,22H,6-8,10H2,1-5H3,(H,18,19)/t13-,17+/m0/s1
• InChIKey: MDEGAAGICDNACL-SUMWQHHRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.722439
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1243055
• LogD (pH = 7.4): 2.122419
• Log P: 2.1244318
• 摩尔折射率: 88.8171 cm^3
• 极化性: 33.732018 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: 1.67
• LOG S: -2.87
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 4