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

• ChemBase编号: 515117
• 分子式: C17H25N7O
• 平均质量: 343.4267
• 单一同位素质量: 343.21205846
• SMILES: n1(c(nnn1)CN1CCC(CC1)C)CC(=O)N(Cc1ncccc1)C
• Canonical SMILES: CC1CCN(CC1)Cc1nnnn1CC(=O)N(Cc1ccccn1)C
• InChI: InChI=1S/C17H25N7O/c1-14-6-9-23(10-7-14)12-16-19-20-21-24(16)13-17(25)22(2)11-15-5-3-4-8-18-15/h3-5,8,14H,6-7,9-13H2,1-2H3
• InChIKey: NXYIQHPMQANHJI-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-(pyridin-2-ylmethyl)acetamide
• IUPAC传统名: N-methyl-2-{5-[(4-methylpiperidin-1-yl)methyl]-1,2,3,4-tetrazol-1-yl}-N-(pyridin-2-ylmethyl)acetamide
• 别名: N-methyl-2-{5-[(4-methyl-1-piperidinyl)methyl]-1H-tetrazol-1-yl}-N-(2-pyridinylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.7557935
• LogD (pH = 7.4): 0.16982037
• Log P: 0.21132556
• 摩尔折射率: 107.7286 cm^3
• 极化性: 36.364254 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: 0.7
• LOG S: -0.97
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 6