(1-{[4-(1H-pyrazol-1-ylmethyl)phenyl]methyl}piperidin-4-yl)(thiophen-2-yl)methanol

• ChemBase编号: 701307
• 分子式: C21H25N3OS
• 平均质量: 367.5077
• 单一同位素质量: 367.17183344
• SMILES: n1(nccc1)Cc1ccc(CN2CCC(C(c3sccc3)O)CC2)cc1
• Canonical SMILES: OC(c1cccs1)C1CCN(CC1)Cc1ccc(cc1)Cn1cccn1
• InChI: InChI=1S/C21H25N3OS/c25-21(20-3-1-14-26-20)19-8-12-23(13-9-19)15-17-4-6-18(7-5-17)16-24-11-2-10-22-24/h1-7,10-11,14,19,21,25H,8-9,12-13,15-16H2
• InChIKey: VNHXOILGVCSSMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[4-(1H-pyrazol-1-ylmethyl)phenyl]methyl}piperidin-4-yl)(thiophen-2-yl)methanol
• IUPAC传统名: (1-{[4-(pyrazol-1-ylmethyl)phenyl]methyl}piperidin-4-yl)(thiophen-2-yl)methanol
• 别名: {1-[4-(1H-pyrazol-1-ylmethyl)benzyl]piperidin-4-yl}(2-thienyl)methanol

理论计算性质

JChem

• Acid pKa: 13.816771
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7568028
• LogD (pH = 7.4): 2.5226266
• Log P: 3.5427577
• 摩尔折射率: 117.8317 cm^3
• 极化性: 41.037296 Å^3
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.49
• LOG S: -3.0
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 6