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

• ChemBase编号: 342580
• 分子式: C20H37N7O2
• 平均质量: 407.55348
• 单一同位素质量: 407.30087346
• SMILES: c1(n(nnn1)CCCC(=O)NCC(N1CCOCC1)(C)C)CN1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)Cc1nnnn1CCCC(=O)NCC(N1CCOCC1)(C)C
• InChI: InChI=1S/C20H37N7O2/c1-17-6-9-25(10-7-17)15-18-22-23-24-27(18)8-4-5-19(28)21-16-20(2,3)26-11-13-29-14-12-26/h17H,4-16H2,1-3H3,(H,21,28)
• InChIKey: SQQZOKNAOBBIFN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.466103
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.3237696
• LogD (pH = 7.4): 0.20177326
• Log P: 0.42234662
• 摩尔折射率: 126.5034 cm^3
• 极化性: 43.89826 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: 1.73
• LOG S: -1.08
• 极化表面积: 88.41 Å^2
• 可自由旋转的化学键: 9