N-(1-ethyl-1H-1,2,3-triazol-4-yl)-1-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]piperidin-4-amine

• ChemBase编号: 313782
• 分子式: C19H24N6S
• 平均质量: 368.49906
• 单一同位素质量: 368.1783158
• SMILES: n1c(cn(n1)CC)NC1CCN(c2cc(c3nc(sc3)C)ccc2)CC1
• Canonical SMILES: CCn1nnc(c1)NC1CCN(CC1)c1cccc(c1)c1csc(n1)C
• InChI: InChI=1S/C19H24N6S/c1-3-25-12-19(22-23-25)21-16-7-9-24(10-8-16)17-6-4-5-15(11-17)18-13-26-14(2)20-18/h4-6,11-13,16,21H,3,7-10H2,1-2H3
• InChIKey: VYAWCOZGNNSNKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-ethyl-1H-1,2,3-triazol-4-yl)-1-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]piperidin-4-amine
• IUPAC传统名: N-(1-ethyl-1,2,3-triazol-4-yl)-1-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]piperidin-4-amine
• 别名: N-(1-ethyl-1H-1,2,3-triazol-4-yl)-1-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-4-piperidinamine

理论计算性质

JChem

• Acid pKa: 16.39958
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0307102
• LogD (pH = 7.4): 3.1749468
• Log P: 3.177133
• 摩尔折射率: 118.9372 cm^3
• 极化性: 40.69225 Å^3
• 极化表面积: 58.87 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: 3
• 质子供体: 1
• Log P: 3.21
• LOG S: -4.63
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 5