2-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}-1-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]ethan-1-one

• ChemBase编号: 666723
• 分子式: C21H31N7O2
• 平均质量: 413.51654
• 单一同位素质量: 413.25392327
• SMILES: n1(c(nnn1)CN1CCC(CC1)C)CC(=O)N1CC(OCc2cnccc2)CCC1
• Canonical SMILES: CC1CCN(CC1)Cc1nnnn1CC(=O)N1CCCC(C1)OCc1cccnc1
• InChI: InChI=1S/C21H31N7O2/c1-17-6-10-26(11-7-17)14-20-23-24-25-28(20)15-21(29)27-9-3-5-19(13-27)30-16-18-4-2-8-22-12-18/h2,4,8,12,17,19H,3,5-7,9-11,13-16H2,1H3
• InChIKey: LYJLLSUTCULGEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}-1-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-{5-[(4-methylpiperidin-1-yl)methyl]-1,2,3,4-tetrazol-1-yl}-1-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]ethanone
• 别名: 3-({[1-({5-[(4-methyl-1-piperidinyl)methyl]-1H-tetrazol-1-yl}acetyl)-3-piperidinyl]oxy}methyl)pyridine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.46112624
• LogD (pH = 7.4): 0.50633985
• Log P: 0.5484427
• 摩尔折射率: 126.5055 cm^3
• 极化性: 43.70025 Å^3
• 极化表面积: 89.27 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 1.63
• LOG S: -1.71
• 极化表面积: 89.27 Å^2
• 可自由旋转的化学键: 7