3-(1-ethyl-1H-imidazol-2-yl)-1-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carbonyl]piperidine

• ChemBase编号: 521165
• 分子式: C19H27N5OS
• 平均质量: 373.51558
• 单一同位素质量: 373.19363151
• SMILES: c1(C(=O)N2CC(c3n(ccn3)CC)CCC2)sc(nc1)CN1CCCC1
• Canonical SMILES: CCn1ccnc1C1CCCN(C1)C(=O)c1cnc(s1)CN1CCCC1
• InChI: InChI=1S/C19H27N5OS/c1-2-23-11-7-20-18(23)15-6-5-10-24(13-15)19(25)16-12-21-17(26-16)14-22-8-3-4-9-22/h7,11-12,15H,2-6,8-10,13-14H2,1H3
• InChIKey: ZRBJWNYGDIDSDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-ethyl-1H-imidazol-2-yl)-1-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carbonyl]piperidine
• IUPAC传统名: 3-(1-ethylimidazol-2-yl)-1-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carbonyl]piperidine
• 别名: 3-(1-ethyl-1H-imidazol-2-yl)-1-{[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]carbonyl}piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.2283148
• LogD (pH = 7.4): 1.4113643
• Log P: 1.4935195
• 摩尔折射率: 104.016 cm^3
• 极化性: 39.468628 Å^3
• 极化表面积: 54.26 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: 0
• Log P: 0.72
• LOG S: -2.54
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5