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

• ChemBase编号: 331356
• 分子式: C19H27N5OS
• 平均质量: 373.51558
• 单一同位素质量: 373.19363151
• SMILES: n1(c(ncc1)C1CCN(C(=O)C2CN(CCC2)C)CC1)Cc1ncsc1
• Canonical SMILES: CN1CCCC(C1)C(=O)N1CCC(CC1)c1nccn1Cc1cscn1
• InChI: InChI=1S/C19H27N5OS/c1-22-7-2-3-16(11-22)19(25)23-8-4-15(5-9-23)18-20-6-10-24(18)12-17-13-26-14-21-17/h6,10,13-16H,2-5,7-9,11-12H2,1H3
• InChIKey: ZYZMYCARZDLPTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-methylpiperidine-3-carbonyl)-4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine
• IUPAC传统名: 1-(1-methylpiperidine-3-carbonyl)-4-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidine
• 别名: 1-methyl-3-({4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}carbonyl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.8626947
• LogD (pH = 7.4): -0.6706434
• Log P: 1.0223079
• 摩尔折射率: 103.2188 cm^3
• 极化性: 39.656494 Å^3
• 极化表面积: 54.26 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: 4
• 质子供体: 0
• Log P: 0.51
• LOG S: -2.36
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4