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

• ChemBase编号: 351179
• 分子式: C18H21N3OS2
• 平均质量: 359.50884
• 单一同位素质量: 359.11260431
• SMILES: c1([C@H]2[C@@H](CN(Cc3sc(c4n[nH]cc4)cc3)CC2)O)c(ccs1)C
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1sccc1C)Cc1ccc(s1)c1n[nH]cc1
• InChI: InChI=1S/C18H21N3OS2/c1-12-6-9-23-18(12)14-5-8-21(11-16(14)22)10-13-2-3-17(24-13)15-4-7-19-20-15/h2-4,6-7,9,14,16,22H,5,8,10-11H2,1H3,(H,19,20)/t14-,16-/m1/s1
• InChIKey: BJMRMVSDVRCJIP-GDBMZVCRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.065244
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.94980067
• LogD (pH = 7.4): 2.6926146
• Log P: 3.8620317
• 摩尔折射率: 99.7827 cm^3
• 极化性: 39.137344 Å^3
• 极化表面积: 52.15 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: 3.68
• LOG S: -3.95
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 4