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

• ChemBase编号: 567389
• 分子式: C18H33N7O2
• 平均质量: 379.50032
• 单一同位素质量: 379.26957333
• SMILES: c1(n(nnn1)CCCC(=O)NCCN1CCOCC1)CN1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)Cc1nnnn1CCCC(=O)NCCN1CCOCC1
• InChI: InChI=1S/C18H33N7O2/c1-16-4-8-24(9-5-16)15-17-20-21-22-25(17)7-2-3-18(26)19-6-10-23-11-13-27-14-12-23/h16H,2-15H2,1H3,(H,19,26)
• InChIKey: KGDPLNBNSSYNIA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.384647
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.5057943
• LogD (pH = 7.4): -0.42761803
• Log P: -0.27480507
• 摩尔折射率: 117.4464 cm^3
• 极化性: 40.2263 Å^3
• 极化表面积: 88.41 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: 8
• 质子供体: 1
• Log P: 1.02
• LOG S: -0.7
• 极化表面积: 88.41 Å^2
• 可自由旋转的化学键: 9