1-(2-oxo-2-{3-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethyl)azepan-2-one

• ChemBase编号: 822525
• 分子式: C22H29N5O2
• 平均质量: 395.49796
• 单一同位素质量: 395.23212519
• SMILES: c1(n(Cc2cnccc2)ccn1)C1CN(C(=O)CN2C(=O)CCCCC2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1Cc1cccnc1)CN1CCCCCC1=O
• InChI: InChI=1S/C22H29N5O2/c28-20-8-2-1-3-11-26(20)17-21(29)25-12-5-7-19(16-25)22-24-10-13-27(22)15-18-6-4-9-23-14-18/h4,6,9-10,13-14,19H,1-3,5,7-8,11-12,15-17H2
• InChIKey: SSCLFIJWVVTGCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-oxo-2-{3-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethyl)azepan-2-one
• IUPAC传统名: 1-(2-oxo-2-{3-[1-(pyridin-3-ylmethyl)imidazol-2-yl]piperidin-1-yl}ethyl)azepan-2-one
• 别名: 1-(2-oxo-2-{3-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethyl)azepan-2-one

理论计算性质

JChem

• Acid pKa: 19.47219
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.0025438825
• LogD (pH = 7.4): 0.7830476
• Log P: 0.81227803
• 摩尔折射率: 110.4469 cm^3
• 极化性: 42.5064 Å^3
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.86
• LOG S: -1.52
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 5