[3-(prop-2-en-1-yl)-1-{[2-(thiophen-2-yl)pyrimidin-5-yl]methyl}piperidin-3-yl]methanol

• ChemBase编号: 469406
• 分子式: C18H23N3OS
• 平均质量: 329.45972
• 单一同位素质量: 329.15618337
• SMILES: c1(c2sccc2)ncc(CN2CC(CC=C)(CO)CCC2)cn1
• Canonical SMILES: C=CCC1(CO)CCCN(C1)Cc1cnc(nc1)c1cccs1
• InChI: InChI=1S/C18H23N3OS/c1-2-6-18(14-22)7-4-8-21(13-18)12-15-10-19-17(20-11-15)16-5-3-9-23-16/h2-3,5,9-11,22H,1,4,6-8,12-14H2
• InChIKey: HZPOBSGMCIWOGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(prop-2-en-1-yl)-1-{[2-(thiophen-2-yl)pyrimidin-5-yl]methyl}piperidin-3-yl]methanol
• IUPAC传统名: [3-(prop-2-en-1-yl)-1-{[2-(thiophen-2-yl)pyrimidin-5-yl]methyl}piperidin-3-yl]methanol
• 别名: (3-allyl-1-{[2-(2-thienyl)pyrimidin-5-yl]methyl}piperidin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.061495
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.08432774
• LogD (pH = 7.4): 1.8728306
• Log P: 2.9017954
• 摩尔折射率: 105.5985 cm^3
• 极化性: 37.076355 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: 2.47
• LOG S: -2.7
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 6