3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-(2-propyl-1,3-thiazole-4-carbonyl)piperidine

• ChemBase编号: 677108
• 分子式: C19H26N4OS
• 平均质量: 358.50094
• 单一同位素质量: 358.18273247
• SMILES: c1(nc(sc1)CCC)C(=O)N1CC(c2n(CC3CC3)ccn2)CCC1
• Canonical SMILES: CCCc1scc(n1)C(=O)N1CCCC(C1)c1nccn1CC1CC1
• InChI: InChI=1S/C19H26N4OS/c1-2-4-17-21-16(13-25-17)19(24)23-9-3-5-15(12-23)18-20-8-10-22(18)11-14-6-7-14/h8,10,13-15H,2-7,9,11-12H2,1H3
• InChIKey: RJKIGUINSDMBIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-(2-propyl-1,3-thiazole-4-carbonyl)piperidine
• IUPAC传统名: 3-[1-(cyclopropylmethyl)imidazol-2-yl]-1-(2-propyl-1,3-thiazole-4-carbonyl)piperidine
• 别名: 3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-[(2-propyl-1,3-thiazol-4-yl)carbonyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.351869
• LogD (pH = 7.4): 2.9897249
• Log P: 3.0185082
• 摩尔折射率: 99.3112 cm^3
• 极化性: 37.854557 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.47
• LOG S: -3.07
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6