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

• ChemBase编号: 567749
• 分子式: C19H30N8O2
• 平均质量: 402.4939
• 单一同位素质量: 402.24917224
• SMILES: c1(n(nnn1)CCC(=O)N1C(CCn2nccc2)CCCC1)CN1CCOCC1
• Canonical SMILES: O=C(N1CCCCC1CCn1cccn1)CCn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C19H30N8O2/c28-19(26-9-2-1-4-17(26)5-10-25-8-3-7-20-25)6-11-27-18(21-22-23-27)16-24-12-14-29-15-13-24/h3,7-8,17H,1-2,4-6,9-16H2
• InChIKey: STVVVOJXVIWIFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-1-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]-1-{2-[2-(pyrazol-1-yl)ethyl]piperidin-1-yl}propan-1-one
• 别名: 4-{[1-(3-oxo-3-{2-[2-(1H-pyrazol-1-yl)ethyl]-1-piperidinyl}propyl)-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): -0.3479251
• LogD (pH = 7.4): -0.29683766
• Log P: -0.2961461
• 摩尔折射率: 132.5484 cm^3
• 极化性: 41.44513 Å^3
• 极化表面积: 94.2 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 9
• 质子供体: 0
• Log P: 0.3
• LOG S: -1.08
• 极化表面积: 94.2 Å^2
• 可自由旋转的化学键: 8