1-{3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-(2-methyl-1,3-thiazol-4-yl)ethan-1-one

• ChemBase编号: 334126
• 分子式: C19H26N4OS
• 平均质量: 358.50094
• 单一同位素质量: 358.18273247
• SMILES: c1(n(ccn1)CC1CCC1)C1CN(C(=O)Cc2nc(sc2)C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1CC1CCC1)Cc1csc(n1)C
• InChI: InChI=1S/C19H26N4OS/c1-14-21-17(13-25-14)10-18(24)22-8-3-6-16(12-22)19-20-7-9-23(19)11-15-4-2-5-15/h7,9,13,15-16H,2-6,8,10-12H2,1H3
• InChIKey: VJNCFBOQDYPBFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-(2-methyl-1,3-thiazol-4-yl)ethan-1-one
• IUPAC传统名: 1-{3-[1-(cyclobutylmethyl)imidazol-2-yl]piperidin-1-yl}-2-(2-methyl-1,3-thiazol-4-yl)ethanone
• 别名: 3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-[(2-methyl-1,3-thiazol-4-yl)acetyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6301413
• LogD (pH = 7.4): 2.2693372
• Log P: 2.298138
• 摩尔折射率: 98.7357 cm^3
• 极化性: 38.05113 Å^3
• 极化表面积: 51.02 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: 3
• 质子供体: 0
• Log P: 1.98
• LOG S: -3.5
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5