2-{1-[(6-methylpyridin-2-yl)methyl]-4-(thian-4-yl)piperazin-2-yl}ethan-1-ol

• ChemBase编号: 681232
• 分子式: C18H29N3OS
• 平均质量: 335.50736
• 单一同位素质量: 335.20313356
• SMILES: N1(C(CN(CC1)C1CCSCC1)CCO)Cc1nc(ccc1)C
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(n1)C)C1CCSCC1
• InChI: InChI=1S/C18H29N3OS/c1-15-3-2-4-16(19-15)13-20-8-9-21(14-18(20)5-10-22)17-6-11-23-12-7-17/h2-4,17-18,22H,5-14H2,1H3
• InChIKey: FSIOXIHNYBYWIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(6-methylpyridin-2-yl)methyl]-4-(thian-4-yl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(6-methylpyridin-2-yl)methyl]-4-(thian-4-yl)piperazin-2-yl}ethanol
• 别名: 2-[1-[(6-methyl-2-pyridinyl)methyl]-4-(tetrahydro-2H-thiopyran-4-yl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921742
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1294725
• LogD (pH = 7.4): -0.41953614
• Log P: 1.0392169
• 摩尔折射率: 97.8442 cm^3
• 极化性: 38.57221 Å^3
• 极化表面积: 39.6 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: 1.53
• LOG S: -1.95
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 5