N-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propanamide

• ChemBase编号: 751850
• 分子式: C18H22N6OS
• 平均质量: 370.47188
• 单一同位素质量: 370.15758035
• SMILES: c1(nc2c(s1)cccc2)N1CC(NC(=O)CCc2nc([nH]n2)C)CCC1
• Canonical SMILES: O=C(NC1CCCN(C1)c1nc2c(s1)cccc2)CCc1n[nH]c(n1)C
• InChI: InChI=1S/C18H22N6OS/c1-12-19-16(23-22-12)8-9-17(25)20-13-5-4-10-24(11-13)18-21-14-6-2-3-7-15(14)26-18/h2-3,6-7,13H,4-5,8-11H2,1H3,(H,20,25)(H,19,22,23)
• InChIKey: CUVCSHNDYDJKCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propanamide
• IUPAC传统名: N-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propanamide
• 别名: N-[1-(1,3-benzothiazol-2-yl)-3-piperidinyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propanamide

理论计算性质

JChem

• Acid pKa: 9.131256
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.8090491
• LogD (pH = 7.4): 2.8025277
• Log P: 2.810305
• 摩尔折射率: 101.8696 cm^3
• 极化性: 39.251072 Å^3
• 极化表面积: 86.8 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: 2
• Log P: 0.84
• LOG S: -2.61
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 5