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

• ChemBase编号: 662660
• 分子式: C22H32N6O2
• 平均质量: 412.52848
• 单一同位素质量: 412.25867429
• SMILES: n1(c(nnn1)CN1CCC(CC1)C)CC(=O)N1CC(OCc2ccccc2)CCC1
• Canonical SMILES: CC1CCN(CC1)Cc1nnnn1CC(=O)N1CCCC(C1)OCc1ccccc1
• InChI: InChI=1S/C22H32N6O2/c1-18-9-12-26(13-10-18)15-21-23-24-25-28(21)16-22(29)27-11-5-8-20(14-27)30-17-19-6-3-2-4-7-19/h2-4,6-7,18,20H,5,8-17H2,1H3
• InChIKey: LSQQOINLHNHRNW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.8166945
• LogD (pH = 7.4): 1.7248377
• Log P: 1.7661151
• 摩尔折射率: 128.6624 cm^3
• 极化性: 44.58241 Å^3
• 极化表面积: 76.38 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: 7
• 质子供体: 0
• Log P: 3.13
• LOG S: -2.36
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 7