1-{3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-[(3-methoxyphenyl)sulfanyl]ethan-1-one

• ChemBase编号: 830473
• 分子式: C21H27N3O2S
• 平均质量: 385.52298
• 单一同位素质量: 385.18239812
• SMILES: c1(n(CC2CC2)ccn1)C1CN(C(=O)CSc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)SCC(=O)N1CCCC(C1)c1nccn1CC1CC1
• InChI: InChI=1S/C21H27N3O2S/c1-26-18-5-2-6-19(12-18)27-15-20(25)23-10-3-4-17(14-23)21-22-9-11-24(21)13-16-7-8-16/h2,5-6,9,11-12,16-17H,3-4,7-8,10,13-15H2,1H3
• InChIKey: UVHKBSDYMNFVNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-[(3-methoxyphenyl)sulfanyl]ethan-1-one
• IUPAC传统名: 1-{3-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl}-2-[(3-methoxyphenyl)sulfanyl]ethanone
• 别名: 3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-{[(3-methoxyphenyl)thio]acetyl}piperidine

理论计算性质

JChem

• Acid pKa: 18.841185
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0186691
• LogD (pH = 7.4): 2.6565247
• Log P: 2.6853082
• 摩尔折射率: 109.0043 cm^3
• 极化性: 42.226135 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.0
• LOG S: -4.57
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 7