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

• ChemBase编号: 535950
• 分子式: C17H26N6O2S
• 平均质量: 378.49234
• 单一同位素质量: 378.1837951
• SMILES: n1(c(nnn1)CN1CCC(CC1)C)CC(=O)NCC(c1sccc1)OC
• Canonical SMILES: COC(c1cccs1)CNC(=O)Cn1nnnc1CN1CCC(CC1)C
• InChI: InChI=1S/C17H26N6O2S/c1-13-5-7-22(8-6-13)11-16-19-20-21-23(16)12-17(24)18-10-14(25-2)15-4-3-9-26-15/h3-4,9,13-14H,5-8,10-12H2,1-2H3,(H,18,24)
• InChIKey: KSMCPVBCBYABOT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.817336
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.10009641
• LogD (pH = 7.4): 1.0082449
• Log P: 1.049523
• 摩尔折射率: 113.1146 cm^3
• 极化性: 38.495045 Å^3
• 极化表面积: 85.17 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: 1.75
• LOG S: -2.73
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 7