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

• ChemBase编号: 593723
• 分子式: C18H28N8O2
• 平均质量: 388.46732
• 单一同位素质量: 388.23352218
• SMILES: n1(c(nnn1)CN1CCOCC1)CC(=O)N1C(CCn2nccc2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1CCn1cccn1)Cn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C18H28N8O2/c27-18(15-26-17(20-21-22-26)14-23-10-12-28-13-11-23)25-8-2-1-4-16(25)5-9-24-7-3-6-19-24/h3,6-7,16H,1-2,4-5,8-15H2
• InChIKey: RXTJMJYHTFVSAX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.5482434
• LogD (pH = 7.4): -0.53335196
• Log P: -0.53315884
• 摩尔折射率: 127.849 cm^3
• 极化性: 39.612785 Å^3
• 极化表面积: 94.2 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: 9
• 质子供体: 0
• Log P: 0.22
• LOG S: -0.7
• 极化表面积: 94.2 Å^2
• 可自由旋转的化学键: 7