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

• ChemBase编号: 526913
• 分子式: C19H31N7OS
• 平均质量: 405.56074
• 单一同位素质量: 405.23107965
• SMILES: c1(n(nnn1)CCCC(=O)NC(c1nc(sc1C)C)C)CN1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)Cc1nnnn1CCCC(=O)NC(c1nc(sc1C)C)C
• InChI: InChI=1S/C19H31N7OS/c1-13-7-10-25(11-8-13)12-17-22-23-24-26(17)9-5-6-18(27)20-14(2)19-15(3)28-16(4)21-19/h13-14H,5-12H2,1-4H3,(H,20,27)
• InChIKey: NDIFOPNLULGNNS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.340143
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.28826046
• LogD (pH = 7.4): 1.602404
• Log P: 1.7274784
• 摩尔折射率: 123.6425 cm^3
• 极化性: 42.26666 Å^3
• 极化表面积: 88.83 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: 7
• 质子供体: 1
• Log P: 1.98
• LOG S: -4.06
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 8