4-(1-ethyl-1H-imidazol-2-yl)-1-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carbonyl]piperidine

• ChemBase编号: 777821
• 分子式: C19H27N5OS
• 平均质量: 373.51558
• 单一同位素质量: 373.19363151
• SMILES: c1(C(=O)N2CCC(c3n(ccn3)CC)CC2)sc(nc1)CN1CCCC1
• Canonical SMILES: CCn1ccnc1C1CCN(CC1)C(=O)c1cnc(s1)CN1CCCC1
• InChI: InChI=1S/C19H27N5OS/c1-2-23-12-7-20-18(23)15-5-10-24(11-6-15)19(25)16-13-21-17(26-16)14-22-8-3-4-9-22/h7,12-13,15H,2-6,8-11,14H2,1H3
• InChIKey: XKQODGQBNMPPFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-ethyl-1H-imidazol-2-yl)-1-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carbonyl]piperidine
• IUPAC传统名: 4-(1-ethylimidazol-2-yl)-1-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carbonyl]piperidine
• 别名: 4-(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): -0.3980517
• LogD (pH = 7.4): 1.2536894
• Log P: 1.337612
• 摩尔折射率: 104.17 cm^3
• 极化性: 39.46872 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: 0.68
• LOG S: -2.5
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5