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

• ChemBase编号: 317818
• 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(Cc1cnccc1)C
• Canonical SMILES: CC1CCN(CC1)Cc1nnnn1CC(=O)N(Cc1cccnc1)C
• InChI: InChI=1S/C17H25N7O/c1-14-5-8-23(9-6-14)12-16-19-20-21-24(16)13-17(25)22(2)11-15-4-3-7-18-10-15/h3-4,7,10,14H,5-6,8-9,11-13H2,1-2H3
• InChIKey: SMRAPIXRFIHUDM-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-3-ylmethyl)acetamide
• IUPAC传统名: N-methyl-2-{5-[(4-methylpiperidin-1-yl)methyl]-1,2,3,4-tetrazol-1-yl}-N-(pyridin-3-ylmethyl)acetamide
• 别名: N-methyl-2-{5-[(4-methyl-1-piperidinyl)methyl]-1H-tetrazol-1-yl}-N-(3-pyridinylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.8918517
• LogD (pH = 7.4): 0.08756637
• Log P: 0.12985367
• 摩尔折射率: 108.2508 cm^3
• 极化性: 36.36342 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: -0.75
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 6