4-(1H-imidazol-1-yl)-1-{3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}butan-1-one

• ChemBase编号: 769961
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: c1(C2CN(C(=O)CCCn3cncc3)CCC2)n(ccn1)CCOC
• Canonical SMILES: COCCn1ccnc1C1CCCN(C1)C(=O)CCCn1cncc1
• InChI: InChI=1S/C18H27N5O2/c1-25-13-12-22-11-7-20-18(22)16-4-2-9-23(14-16)17(24)5-3-8-21-10-6-19-15-21/h6-7,10-11,15-16H,2-5,8-9,12-14H2,1H3
• InChIKey: NSZCYTMFFGZPLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-imidazol-1-yl)-1-{3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}butan-1-one
• IUPAC传统名: 4-(imidazol-1-yl)-1-{3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl}butan-1-one
• 别名: 1-[4-(1H-imidazol-1-yl)butanoyl]-3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.8620455
• LogD (pH = 7.4): 0.23290426
• Log P: 0.32942352
• 摩尔折射率: 96.042 cm^3
• 极化性: 36.756836 Å^3
• 极化表面积: 65.18 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.03
• LOG S: -3.05
• 极化表面积: 65.18 Å^2
• 可自由旋转的化学键: 8