4-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-1-(4-phenyl-1,2,3,6-tetrahydropyridin-1-yl)butan-1-one

• ChemBase编号: 331315
• 分子式: C21H28N6O2
• 平均质量: 396.48602
• 单一同位素质量: 396.22737417
• SMILES: c1(n(nnn1)CCCC(=O)N1CC=C(CC1)c1ccccc1)CN1CCOCC1
• Canonical SMILES: O=C(N1CCC(=CC1)c1ccccc1)CCCn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C21H28N6O2/c28-21(26-11-8-19(9-12-26)18-5-2-1-3-6-18)7-4-10-27-20(22-23-24-27)17-25-13-15-29-16-14-25/h1-3,5-6,8H,4,7,9-17H2
• InChIKey: XWABJBJMMLIXGO-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-(4-phenyl-1,2,3,6-tetrahydropyridin-1-yl)butan-1-one
• IUPAC传统名: 4-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one
• 别名: 4-({1-[4-oxo-4-(4-phenyl-3,6-dihydro-1(2H)-pyridinyl)butyl]-1H-tetrazol-5-yl}methyl)morpholine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.90483314
• LogD (pH = 7.4): 0.9524496
• Log P: 0.95309174
• 摩尔折射率: 125.115 cm^3
• 极化性: 42.57588 Å^3
• 极化表面积: 76.38 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: 1.12
• LOG S: -1.85
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 7