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

• ChemBase编号: 851789
• 分子式: C18H27N7O
• 平均质量: 357.45328
• 单一同位素质量: 357.22770852
• SMILES: n1(c(nnn1)CN1CCC(CC1)C)CC(=O)N(C(c1ncccc1)C)C
• Canonical SMILES: CC1CCN(CC1)Cc1nnnn1CC(=O)N(C(c1ccccn1)C)C
• InChI: InChI=1S/C18H27N7O/c1-14-7-10-24(11-8-14)12-17-20-21-22-25(17)13-18(26)23(3)15(2)16-6-4-5-9-19-16/h4-6,9,14-15H,7-8,10-13H2,1-3H3
• InChIKey: CUESVRSABHGSFK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.18386392
• LogD (pH = 7.4): 0.73862606
• Log P: 0.7800898
• 摩尔折射率: 112.2225 cm^3
• 极化性: 38.201057 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: 1.01
• LOG S: -1.55
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 6