N-methyl-2-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}-N-[3-(morpholin-4-yl)propyl]acetamide

• ChemBase编号: 789758
• 分子式: C18H33N7O2
• 平均质量: 379.50032
• 单一同位素质量: 379.26957333
• SMILES: n1(c(nnn1)CN1CCC(CC1)C)CC(=O)N(CCCN1CCOCC1)C
• Canonical SMILES: CC1CCN(CC1)Cc1nnnn1CC(=O)N(CCCN1CCOCC1)C
• InChI: InChI=1S/C18H33N7O2/c1-16-4-8-24(9-5-16)14-17-19-20-21-25(17)15-18(26)22(2)6-3-7-23-10-12-27-13-11-23/h16H,3-15H2,1-2H3
• InChIKey: CHWVXNLJMKQLHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}-N-[3-(morpholin-4-yl)propyl]acetamide
• IUPAC传统名: N-methyl-2-{5-[(4-methylpiperidin-1-yl)methyl]-1,2,3,4-tetrazol-1-yl}-N-[3-(morpholin-4-yl)propyl]acetamide
• 别名: N-methyl-2-{5-[(4-methyl-1-piperidinyl)methyl]-1H-tetrazol-1-yl}-N-[3-(4-morpholinyl)propyl]acetamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -2.9706357
• LogD (pH = 7.4): -0.7021762
• Log P: -0.5168432
• 摩尔折射率: 117.7541 cm^3
• 极化性: 40.225998 Å^3
• 极化表面积: 79.62 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: 8
• 质子供体: 0
• Log P: 1.31
• LOG S: 1.04
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 8