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

• ChemBase编号: 827381
• 分子式: C21H37N7O2
• 平均质量: 419.56418
• 单一同位素质量: 419.30087346
• SMILES: n1(c(nnn1)CN1CCC(CC1)C)CC(=O)N1C(CCN2CCOCC2)CCCC1
• Canonical SMILES: CC1CCN(CC1)Cc1nnnn1CC(=O)N1CCCCC1CCN1CCOCC1
• InChI: InChI=1S/C21H37N7O2/c1-18-5-9-26(10-6-18)16-20-22-23-24-28(20)17-21(29)27-8-3-2-4-19(27)7-11-25-12-14-30-15-13-25/h18-19H,2-17H2,1H3
• InChIKey: BFOIWVSPHCXQJY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -2.1722436
• LogD (pH = 7.4): 0.17188838
• Log P: 0.39328998
• 摩尔折射率: 129.5663 cm^3
• 极化性: 45.013206 Å^3
• 极化表面积: 79.62 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: 8
• 质子供体: 0
• Log P: 1.98
• LOG S: -0.93
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 7