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

• ChemBase编号: 379320
• 分子式: C17H27N7OS
• 平均质量: 377.50758
• 单一同位素质量: 377.19977952
• SMILES: n1(c(nnn1)CN1CCC(CC1)C)CC(=O)N(C(c1nc(cs1)C)C)C
• Canonical SMILES: CC1CCN(CC1)Cc1nnnn1CC(=O)N(C(c1scc(n1)C)C)C
• InChI: InChI=1S/C17H27N7OS/c1-12-5-7-23(8-6-12)9-15-19-20-21-24(15)10-16(25)22(4)14(3)17-18-13(2)11-26-17/h11-12,14H,5-10H2,1-4H3
• InChIKey: RMYQDFJAWAAWLE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.16992718
• LogD (pH = 7.4): 0.7383407
• Log P: 0.77961975
• 摩尔折射率: 114.0285 cm^3
• 极化性: 38.677982 Å^3
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.35
• LOG S: -1.56
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 6