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

• ChemBase编号: 831747
• 分子式: C13H21N3OS
• 平均质量: 267.39034
• 单一同位素质量: 267.14053331
• SMILES: c1(c(nns1)C)CN1CC(CC=C)(CO)CCC1
• Canonical SMILES: C=CCC1(CO)CCCN(C1)Cc1snnc1C
• InChI: InChI=1S/C13H21N3OS/c1-3-5-13(10-17)6-4-7-16(9-13)8-12-11(2)14-15-18-12/h3,17H,1,4-10H2,2H3
• InChIKey: RBRQFWMKFQKQGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-3-(prop-2-en-1-yl)piperidin-3-yl}methanol
• IUPAC传统名: {1-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-3-(prop-2-en-1-yl)piperidin-3-yl}methanol
• 别名: {3-allyl-1-[(4-methyl-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): -0.5968353
• LogD (pH = 7.4): 1.1302904
• Log P: 1.6649078
• 摩尔折射率: 75.3068 cm^3
• 极化性: 28.612146 Å^3
• 极化表面积: 49.25 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: 1.8
• LOG S: -1.68
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 5