2-[5-(azepan-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-1-{2-[2-(pyridin-2-yl)ethyl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 398591
• 分子式: C22H33N7O
• 平均质量: 411.54372
• 单一同位素质量: 411.27465871
• SMILES: n1(c(nnn1)CN1CCCCCC1)CC(=O)N1C(CCc2ncccc2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1CCc1ccccn1)Cn1nnnc1CN1CCCCCC1
• InChI: InChI=1S/C22H33N7O/c30-22(18-29-21(24-25-26-29)17-27-14-6-1-2-7-15-27)28-16-8-4-10-20(28)12-11-19-9-3-5-13-23-19/h3,5,9,13,20H,1-2,4,6-8,10-12,14-18H2
• InChIKey: KGLOPMZBGQTFAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(azepan-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-1-{2-[2-(pyridin-2-yl)ethyl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-[5-(azepan-1-ylmethyl)-1,2,3,4-tetrazol-1-yl]-1-{2-[2-(pyridin-2-yl)ethyl]piperidin-1-yl}ethanone
• 别名: 1-{[1-(2-oxo-2-{2-[2-(2-pyridinyl)ethyl]-1-piperidinyl}ethyl)-1H-tetrazol-5-yl]methyl}azepane

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.54398
• LogD (pH = 7.4): 1.7270117
• Log P: 1.8046823
• 摩尔折射率: 129.0476 cm^3
• 极化性: 44.833176 Å^3
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.42
• LOG S: -1.97
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 7