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

• ChemBase编号: 531715
• 分子式: C21H31N5S
• 平均质量: 385.56934
• 单一同位素质量: 385.23001702
• SMILES: n1c(csc1C)c1ccc(N2CCC(CC2)NCCN2CCNCC2)cc1
• Canonical SMILES: Cc1scc(n1)c1ccc(cc1)N1CCC(CC1)NCCN1CCNCC1
• InChI: InChI=1S/C21H31N5S/c1-17-24-21(16-27-17)18-2-4-20(5-3-18)26-11-6-19(7-12-26)23-10-15-25-13-8-22-9-14-25/h2-5,16,19,22-23H,6-15H2,1H3
• InChIKey: QRJBPTARRAUSSL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.3136125
• LogD (pH = 7.4): -2.2884822
• Log P: 2.0226972
• 摩尔折射率: 113.8308 cm^3
• 极化性: 45.350746 Å^3
• 极化表面积: 43.43 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: 2
• Log P: 2.79
• LOG S: -3.38
• 极化表面积: 43.43 Å^2
• 可自由旋转的化学键: 6