1-{3-[(6-methylpyridazin-3-yl)amino]propyl}piperidine-3-carboxamide

• ChemBase编号: 500757
• 分子式: C14H23N5O
• 平均质量: 277.36532
• 单一同位素质量: 277.19026038
• SMILES: C1(C(=O)N)CN(CCCNc2nnc(cc2)C)CCC1
• Canonical SMILES: NC(=O)C1CCCN(C1)CCCNc1ccc(nn1)C
• InChI: InChI=1S/C14H23N5O/c1-11-5-6-13(18-17-11)16-7-3-9-19-8-2-4-12(10-19)14(15)20/h5-6,12H,2-4,7-10H2,1H3,(H2,15,20)(H,16,18)
• InChIKey: KQWKBQRQVRCRKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(6-methylpyridazin-3-yl)amino]propyl}piperidine-3-carboxamide
• IUPAC传统名: 1-{3-[(6-methylpyridazin-3-yl)amino]propyl}piperidine-3-carboxamide
• 别名: 1-{3-[(6-methyl-3-pyridazinyl)amino]propyl}-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 16.167395
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.8373513
• LogD (pH = 7.4): -2.3270617
• Log P: -0.524911
• 摩尔折射率: 81.7978 cm^3
• 极化性: 30.034636 Å^3
• 极化表面积: 84.14 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: 4
• 质子供体: 2
• Log P: 0.95
• LOG S: -2.04
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 6