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

• ChemBase编号: 526166
• 分子式: C22H31N5O
• 平均质量: 381.51444
• 单一同位素质量: 381.25286064
• SMILES: n1(c(ncc1)C1CCN(C(=O)CN2CCCCCC2)CC1)Cc1ncccc1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1Cc1ccccn1)CN1CCCCCC1
• InChI: InChI=1S/C22H31N5O/c28-21(18-25-12-5-1-2-6-13-25)26-14-8-19(9-15-26)22-24-11-16-27(22)17-20-7-3-4-10-23-20/h3-4,7,10-11,16,19H,1-2,5-6,8-9,12-15,17-18H2
• InChIKey: KQWCAQKRADQVFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(azepan-1-yl)-1-{4-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(azepan-1-yl)-1-{4-[1-(pyridin-2-ylmethyl)imidazol-2-yl]piperidin-1-yl}ethanone
• 别名: 1-(2-oxo-2-{4-[1-(pyridin-2-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): -1.8780543
• LogD (pH = 7.4): 0.609262
• Log P: 1.6897426
• 摩尔折射率: 110.4532 cm^3
• 极化性: 42.815887 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: 1.97
• LOG S: -2.36
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5