[3-(prop-2-en-1-yl)-1-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}piperidin-3-yl]methanol

• ChemBase编号: 619001
• 分子式: C15H25N3OS
• 平均质量: 295.4435
• 单一同位素质量: 295.17183344
• SMILES: c1(c(nns1)C(C)C)CN1CC(CC=C)(CO)CCC1
• Canonical SMILES: C=CCC1(CO)CCCN(C1)Cc1snnc1C(C)C
• InChI: InChI=1S/C15H25N3OS/c1-4-6-15(11-19)7-5-8-18(10-15)9-13-14(12(2)3)16-17-20-13/h4,12,19H,1,5-11H2,2-3H3
• InChIKey: AILRBGQPECNRHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(prop-2-en-1-yl)-1-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}piperidin-3-yl]methanol
• IUPAC传统名: {1-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-3-(prop-2-en-1-yl)piperidin-3-yl}methanol
• 别名: {3-allyl-1-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.061494
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.56752914
• LogD (pH = 7.4): 2.312093
• Log P: 2.9084299
• 摩尔折射率: 84.5082 cm^3
• 极化性: 32.2889 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: 2.68
• LOG S: -2.64
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 6