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

• ChemBase编号: 825631
• 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)N(Cc1ccncc1)CC1OCCC1
• Canonical SMILES: CC1CCN(CC1)Cc1nnnn1CC(=O)N(Cc1ccncc1)CC1CCCO1
• InChI: InChI=1S/C21H31N7O2/c1-17-6-10-26(11-7-17)15-20-23-24-25-28(20)16-21(29)27(14-19-3-2-12-30-19)13-18-4-8-22-9-5-18/h4-5,8-9,17,19H,2-3,6-7,10-16H2,1H3
• InChIKey: UWRKIWYDZADLNP-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}-N-(oxolan-2-ylmethyl)-N-(pyridin-4-ylmethyl)acetamide
• IUPAC传统名: 2-{5-[(4-methylpiperidin-1-yl)methyl]-1,2,3,4-tetrazol-1-yl}-N-(oxolan-2-ylmethyl)-N-(pyridin-4-ylmethyl)acetamide
• 别名: 2-{5-[(4-methyl-1-piperidinyl)methyl]-1H-tetrazol-1-yl}-N-(4-pyridinylmethyl)-N-(tetrahydro-2-furanylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.51058096
• LogD (pH = 7.4): 0.5055456
• Log P: 0.5484427
• 摩尔折射率: 126.5055 cm^3
• 极化性: 43.701565 Å^3
• 极化表面积: 89.27 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: 8
• 质子供体: 0
• Log P: 1.61
• LOG S: -0.63
• 极化表面积: 89.27 Å^2
• 可自由旋转的化学键: 8