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

• ChemBase编号: 748659
• 分子式: C19H24N4OS
• 平均质量: 356.48506
• 单一同位素质量: 356.16708241
• SMILES: n1(c(ncc1)C1CCN(C(=O)CSc2ccncc2)CC1)CC1CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1CC1CC1)CSc1ccncc1
• InChI: InChI=1S/C19H24N4OS/c24-18(14-25-17-3-7-20-8-4-17)22-10-5-16(6-11-22)19-21-9-12-23(19)13-15-1-2-15/h3-4,7-9,12,15-16H,1-2,5-6,10-11,13-14H2
• InChIKey: JBNMBLYBCTYNIB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.847973
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.68710935
• LogD (pH = 7.4): 1.4373933
• Log P: 1.4693997
• 摩尔折射率: 100.5382 cm^3
• 极化性: 38.810516 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: 1.46
• LOG S: -3.05
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6