3-(2-methyl-1H-imidazol-1-yl)-1-{4-[(3-methylphenyl)sulfanyl]piperidin-1-yl}propan-1-one

• ChemBase编号: 345593
• 分子式: C19H25N3OS
• 平均质量: 343.4863
• 单一同位素质量: 343.17183344
• SMILES: n1(c(ncc1)C)CCC(=O)N1CCC(Sc2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)SC1CCN(CC1)C(=O)CCn1ccnc1C
• InChI: InChI=1S/C19H25N3OS/c1-15-4-3-5-18(14-15)24-17-6-10-22(11-7-17)19(23)8-12-21-13-9-20-16(21)2/h3-5,9,13-14,17H,6-8,10-12H2,1-2H3
• InChIKey: JWGWWRBEXFEKJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methyl-1H-imidazol-1-yl)-1-{4-[(3-methylphenyl)sulfanyl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-(2-methylimidazol-1-yl)-1-{4-[(3-methylphenyl)sulfanyl]piperidin-1-yl}propan-1-one
• 别名: 1-[3-(2-methyl-1H-imidazol-1-yl)propanoyl]-4-[(3-methylphenyl)thio]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.2884172
• LogD (pH = 7.4): 2.057173
• Log P: 2.3008873
• 摩尔折射率: 100.1693 cm^3
• 极化性: 38.521755 Å^3
• 极化表面积: 38.13 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: 2
• 质子供体: 0
• Log P: 2.91
• LOG S: -4.19
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5