2-(azepan-1-yl)-1-{3-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 466101
• 分子式: C22H31N5O
• 平均质量: 381.51444
• 单一同位素质量: 381.25286064
• SMILES: c1(n(ccn1)Cc1ccncc1)C1CN(C(=O)CN2CCCCCC2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1Cc1ccncc1)CN1CCCCCC1
• InChI: InChI=1S/C22H31N5O/c28-21(18-25-12-3-1-2-4-13-25)26-14-5-6-20(17-26)22-24-11-15-27(22)16-19-7-9-23-10-8-19/h7-11,15,20H,1-6,12-14,16-18H2
• InChIKey: ZBLZQWCQFGQKOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(azepan-1-yl)-1-{3-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(azepan-1-yl)-1-{3-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}ethanone
• 别名: 1-(2-oxo-2-{3-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethyl)azepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.7719744
• LogD (pH = 7.4): 0.7709098
• Log P: 1.7641782
• 摩尔折射率: 110.8214 cm^3
• 极化性: 42.813274 Å^3
• 极化表面积: 54.26 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: 2.01
• LOG S: -2.4
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5