1-[(3-methylpyridin-2-yl)methyl]-4-{1-[2-(piperidin-1-yl)ethyl]-1H-1,2,3-triazole-4-carbonyl}piperazine

• ChemBase编号: 357805
• 分子式: C21H31N7O
• 平均质量: 397.51714
• 单一同位素质量: 397.25900865
• SMILES: c1(nnn(c1)CCN1CCCCC1)C(=O)N1CCN(Cc2ncccc2C)CC1
• Canonical SMILES: O=C(c1nnn(c1)CCN1CCCCC1)N1CCN(CC1)Cc1ncccc1C
• InChI: InChI=1S/C21H31N7O/c1-18-6-5-7-22-19(18)16-26-10-13-27(14-11-26)21(29)20-17-28(24-23-20)15-12-25-8-3-2-4-9-25/h5-7,17H,2-4,8-16H2,1H3
• InChIKey: OWKQIBPNAJYPKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-methylpyridin-2-yl)methyl]-4-{1-[2-(piperidin-1-yl)ethyl]-1H-1,2,3-triazole-4-carbonyl}piperazine
• IUPAC传统名: 1-[(3-methylpyridin-2-yl)methyl]-4-{1-[2-(piperidin-1-yl)ethyl]-1,2,3-triazole-4-carbonyl}piperazine
• 别名: 1-[(3-methyl-2-pyridinyl)methyl]-4-({1-[2-(1-piperidinyl)ethyl]-1H-1,2,3-triazol-4-yl}carbonyl)piperazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.7813807
• LogD (pH = 7.4): 0.3066076
• Log P: 1.521897
• 摩尔折射率: 125.0041 cm^3
• 极化性: 43.180813 Å^3
• 极化表面积: 70.39 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: 1.13
• LOG S: -1.51
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 6