N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1-[4-(1H-1,2,4-triazol-1-yl)phenyl]piperidin-4-amine

• ChemBase编号: 531356
• 分子式: C19H24N6S
• 平均质量: 368.49906
• 单一同位素质量: 368.1783158
• SMILES: n1(ncnc1)c1ccc(N2CCC(CC2)NCCc2c(ncs2)C)cc1
• Canonical SMILES: Cc1ncsc1CCNC1CCN(CC1)c1ccc(cc1)n1cncn1
• InChI: InChI=1S/C19H24N6S/c1-15-19(26-14-22-15)6-9-21-16-7-10-24(11-8-16)17-2-4-18(5-3-17)25-13-20-12-23-25/h2-5,12-14,16,21H,6-11H2,1H3
• InChIKey: PULAEJUECOKUFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1-[4-(1H-1,2,4-triazol-1-yl)phenyl]piperidin-4-amine
• IUPAC传统名: N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1-[4-(1,2,4-triazol-1-yl)phenyl]piperidin-4-amine
• 别名: N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1-[4-(1H-1,2,4-triazol-1-yl)phenyl]-4-piperidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.240207
• LogD (pH = 7.4): -0.31869227
• Log P: 2.0600834
• 摩尔折射率: 107.2408 cm^3
• 极化性: 40.38736 Å^3
• 极化表面积: 58.87 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: 2.29
• LOG S: -2.84
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 6