3-methyl-1-(1-{[2-(thiophen-2-yl)pyrimidin-5-yl]methyl}piperidin-4-yl)butan-1-ol

• ChemBase编号: 735607
• 分子式: C19H27N3OS
• 平均质量: 345.50218
• 单一同位素质量: 345.1874835
• SMILES: c1(c2sccc2)ncc(CN2CCC(C(CC(C)C)O)CC2)cn1
• Canonical SMILES: CC(CC(C1CCN(CC1)Cc1cnc(nc1)c1cccs1)O)C
• InChI: InChI=1S/C19H27N3OS/c1-14(2)10-17(23)16-5-7-22(8-6-16)13-15-11-20-19(21-12-15)18-4-3-9-24-18/h3-4,9,11-12,14,16-17,23H,5-8,10,13H2,1-2H3
• InChIKey: ZPMLMZGXENPGGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-(1-{[2-(thiophen-2-yl)pyrimidin-5-yl]methyl}piperidin-4-yl)butan-1-ol
• IUPAC传统名: 3-methyl-1-(1-{[2-(thiophen-2-yl)pyrimidin-5-yl]methyl}piperidin-4-yl)butan-1-ol
• 别名: 3-methyl-1-(1-{[2-(2-thienyl)-5-pyrimidinyl]methyl}-4-piperidinyl)-1-butanol

理论计算性质

JChem

• Acid pKa: 14.938682
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8466694
• LogD (pH = 7.4): 2.6275747
• Log P: 3.3711827
• 摩尔折射率: 110.2007 cm^3
• 极化性: 39.1593 Å^3
• 极化表面积: 49.25 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: 4
• 质子供体: 1
• Log P: 3.04
• LOG S: -3.31
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 6