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

• ChemBase编号: 644794
• 分子式: C20H32N8O2
• 平均质量: 416.52048
• 单一同位素质量: 416.2648223
• SMILES: c1(n(nnn1)CCCC(=O)N1C(CCn2nccc2)CCCC1)CN1CCOCC1
• Canonical SMILES: O=C(N1CCCCC1CCn1cccn1)CCCn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C20H32N8O2/c29-20(27-10-2-1-5-18(27)7-12-26-9-4-8-21-26)6-3-11-28-19(22-23-24-28)17-25-13-15-30-16-14-25/h4,8-9,18H,1-3,5-7,10-17H2
• InChIKey: SPKHMQUVQZOZCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-1-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}butan-1-one
• IUPAC传统名: 4-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]-1-{2-[2-(pyrazol-1-yl)ethyl]piperidin-1-yl}butan-1-one
• 别名: 4-{[1-(4-oxo-4-{2-[2-(1H-pyrazol-1-yl)ethyl]-1-piperidinyl}butyl)-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): -0.05587986
• LogD (pH = 7.4): -0.008128734
• Log P: -0.007484889
• 摩尔折射率: 137.3034 cm^3
• 极化性: 43.27828 Å^3
• 极化表面积: 94.2 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 9
• 质子供体: 0
• Log P: 0.42
• LOG S: -1.52
• 极化表面积: 94.2 Å^2
• 可自由旋转的化学键: 9