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

• ChemBase编号: 375034
• 分子式: C20H31N5O
• 平均质量: 357.49304
• 单一同位素质量: 357.25286064
• SMILES: n1(c(ncc1)C(C)C)C(C(=O)N1CCC(CCn2c(ncc2)C)CC1)C
• Canonical SMILES: O=C(C(n1ccnc1C(C)C)C)N1CCC(CC1)CCn1ccnc1C
• InChI: InChI=1S/C20H31N5O/c1-15(2)19-22-9-14-25(19)16(3)20(26)24-11-6-18(7-12-24)5-10-23-13-8-21-17(23)4/h8-9,13-16,18H,5-7,10-12H2,1-4H3
• InChIKey: UMDSYNFFJJJEHU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.03396553
• LogD (pH = 7.4): 1.6198775
• Log P: 1.9975647
• 摩尔折射率: 103.0549 cm^3
• 极化性: 39.57564 Å^3
• 极化表面积: 55.95 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: 5
• 质子供体: 0
• Log P: 1.83
• LOG S: -4.52
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 5