(3S,4R)-1-{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-4-(3-methylthiophen-2-yl)piperidin-3-ol

• ChemBase编号: 845719
• 分子式: C19H29N3OS
• 平均质量: 347.51806
• 单一同位素质量: 347.20313356
• SMILES: c1(c(n(nc1C)C(C)C)C)CN1C[C@H]([C@H](c2c(ccs2)C)CC1)O
• Canonical SMILES: CC(n1nc(c(c1C)CN1CC[C@H]([C@@H](C1)O)c1sccc1C)C)C
• InChI: InChI=1S/C19H29N3OS/c1-12(2)22-15(5)17(14(4)20-22)10-21-8-6-16(18(23)11-21)19-13(3)7-9-24-19/h7,9,12,16,18,23H,6,8,10-11H2,1-5H3/t16-,18-/m1/s1
• InChIKey: ITRDOPDIDDBYDP-SJLPKXTDSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-4-(3-methylthiophen-2-yl)piperidin-3-ol
• IUPAC传统名: (3S,4R)-1-[(1-isopropyl-3,5-dimethylpyrazol-4-yl)methyl]-4-(3-methylthiophen-2-yl)piperidin-3-ol
• 别名: (3S*,4R*)-1-[(1-isopropyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-(3-methyl-2-thienyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.351868
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.4632255
• LogD (pH = 7.4): 2.2369487
• Log P: 3.1473591
• 摩尔折射率: 112.4691 cm^3
• 极化性: 38.4876 Å^3
• 极化表面积: 41.29 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: 1
• Log P: 3.42
• LOG S: -3.65
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 4