(1-{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}piperidin-4-yl)(thiophen-2-yl)methanol

• ChemBase编号: 512339
• 分子式: C19H22N4OS
• 平均质量: 354.46918
• 单一同位素质量: 354.15143234
• SMILES: n1(c(CN2CCC(C(c3sccc3)O)CC2)ccc1)c1ncccn1
• Canonical SMILES: OC(c1cccs1)C1CCN(CC1)Cc1cccn1c1ncccn1
• InChI: InChI=1S/C19H22N4OS/c24-18(17-5-2-13-25-17)15-6-11-22(12-7-15)14-16-4-1-10-23(16)19-20-8-3-9-21-19/h1-5,8-10,13,15,18,24H,6-7,11-12,14H2
• InChIKey: FHTNOYKJTPFVKQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.81677
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.70303655
• LogD (pH = 7.4): 2.4442506
• Log P: 3.02722
• 摩尔折射率: 110.5559 cm^3
• 极化性: 38.4044 Å^3
• 极化表面积: 54.18 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: 4
• 质子供体: 1
• Log P: 1.78
• LOG S: -2.3
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 5