1-(3-methylbenzoyl)-4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine

• ChemBase编号: 700308
• 分子式: C20H22N4OS
• 平均质量: 366.47988
• 单一同位素质量: 366.15143234
• SMILES: n1(c(ncc1)C1CCN(C(=O)c2cc(ccc2)C)CC1)Cc1ncsc1
• Canonical SMILES: Cc1cccc(c1)C(=O)N1CCC(CC1)c1nccn1Cc1cscn1
• InChI: InChI=1S/C20H22N4OS/c1-15-3-2-4-17(11-15)20(25)23-8-5-16(6-9-23)19-21-7-10-24(19)12-18-13-26-14-22-18/h2-4,7,10-11,13-14,16H,5-6,8-9,12H2,1H3
• InChIKey: OYYOTCWIAABJPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methylbenzoyl)-4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine
• IUPAC传统名: 1-(3-methylbenzoyl)-4-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidine
• 别名: 1-(3-methylbenzoyl)-4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.092311
• LogD (pH = 7.4): 2.7199774
• Log P: 2.7473705
• 摩尔折射率: 103.3582 cm^3
• 极化性: 38.940197 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.04
• LOG S: -2.76
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4