2-[(cyclopropylmethyl)sulfanyl]-1-{4-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 520105
• 分子式: C20H26N4OS
• 平均质量: 370.51164
• 单一同位素质量: 370.18273247
• SMILES: n1(c(ncc1)C1CCN(C(=O)CSCC2CC2)CC1)Cc1ncccc1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1Cc1ccccn1)CSCC1CC1
• InChI: InChI=1S/C20H26N4OS/c25-19(15-26-14-16-4-5-16)23-10-6-17(7-11-23)20-22-9-12-24(20)13-18-3-1-2-8-21-18/h1-3,8-9,12,16-17H,4-7,10-11,13-15H2
• InChIKey: BFOSBUMIXGUPGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(cyclopropylmethyl)sulfanyl]-1-{4-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-[(cyclopropylmethyl)sulfanyl]-1-{4-[1-(pyridin-2-ylmethyl)imidazol-2-yl]piperidin-1-yl}ethanone
• 别名: 2-{[2-(1-{[(cyclopropylmethyl)thio]acetyl}piperidin-4-yl)-1H-imidazol-1-yl]methyl}pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0395297
• LogD (pH = 7.4): 1.7647821
• Log P: 1.7936833
• 摩尔折射率: 104.7526 cm^3
• 极化性: 40.6702 Å^3
• 极化表面积: 51.02 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: 1.7
• LOG S: -2.05
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 7