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

• ChemBase编号: 691777
• 分子式: C18H27N3OS
• 平均质量: 333.49148
• 单一同位素质量: 333.1874835
• SMILES: c1(n(CC2CC2)ccn1)C1CN(C(=O)CSCC2CC2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1CC1CC1)CSCC1CC1
• InChI: InChI=1S/C18H27N3OS/c22-17(13-23-12-15-5-6-15)20-8-1-2-16(11-20)18-19-7-9-21(18)10-14-3-4-14/h7,9,14-16H,1-6,8,10-13H2
• InChIKey: ITNAPMGMSBERKX-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-[(cyclopropylmethyl)sulfanyl]ethan-1-one
• IUPAC传统名: 1-{3-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl}-2-[(cyclopropylmethyl)sulfanyl]ethanone
• 别名: 3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-{[(cyclopropylmethyl)thio]acetyl}piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.4752562
• LogD (pH = 7.4): 2.1131117
• Log P: 2.1418955
• 摩尔折射率: 94.6071 cm^3
• 极化性: 36.770267 Å^3
• 极化表面积: 38.13 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: 2
• 质子供体: 0
• Log P: 2.36
• LOG S: -3.65
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 7