2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}piperidine

• ChemBase编号: 582888
• 分子式: C19H29N5S
• 平均质量: 359.53206
• 单一同位素质量: 359.21436695
• SMILES: c1(ncc(s1)CN1C(CCn2c(ncc2)C)CCCC1)N1CCCC1
• Canonical SMILES: Cc1nccn1CCC1CCCCN1Cc1cnc(s1)N1CCCC1
• InChI: InChI=1S/C19H29N5S/c1-16-20-8-13-22(16)12-7-17-6-2-3-11-24(17)15-18-14-21-19(25-18)23-9-4-5-10-23/h8,13-14,17H,2-7,9-12,15H2,1H3
• InChIKey: UUFRBPTYABMHGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}piperidine
• IUPAC传统名: 2-[2-(2-methylimidazol-1-yl)ethyl]-1-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}piperidine
• 别名: 2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1-{[2-(1-pyrrolidinyl)-1,3-thiazol-5-yl]methyl}piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.8931934
• LogD (pH = 7.4): 1.4157518
• Log P: 2.9040506
• 摩尔折射率: 104.0949 cm^3
• 极化性: 39.49395 Å^3
• 极化表面积: 37.19 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: 3
• 质子供体: 0
• Log P: 1.18
• LOG S: -1.82
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 6