N1,N1-dimethyl-N3-{2-[(4-methylpyridin-2-yl)amino]ethyl}piperidine-1,3-dicarboxamide

• ChemBase编号: 817101
• 分子式: C17H27N5O2
• 平均质量: 333.42858
• 单一同位素质量: 333.21647513
• SMILES: C(=O)(N1CC(C(=O)NCCNc2nccc(c2)C)CCC1)N(C)C
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)N(C)C)NCCNc1nccc(c1)C
• InChI: InChI=1S/C17H27N5O2/c1-13-6-7-18-15(11-13)19-8-9-20-16(23)14-5-4-10-22(12-14)17(24)21(2)3/h6-7,11,14H,4-5,8-10,12H2,1-3H3,(H,18,19)(H,20,23)
• InChIKey: DHRFKNXBZVABBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N1,N1-dimethyl-N3-{2-[(4-methylpyridin-2-yl)amino]ethyl}piperidine-1,3-dicarboxamide
• IUPAC传统名: N1,N1-dimethyl-N3-{2-[(4-methylpyridin-2-yl)amino]ethyl}piperidine-1,3-dicarboxamide
• 别名: N~1~,N~1~-dimethyl-N~3~-{2-[(4-methylpyridin-2-yl)amino]ethyl}piperidine-1,3-dicarboxamide

理论计算性质

JChem

• Acid pKa: 15.651155
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0155371
• LogD (pH = 7.4): 0.04731898
• Log P: 0.34132746
• 摩尔折射率: 95.1568 cm^3
• 极化性: 35.434933 Å^3
• 极化表面积: 77.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.06
• LOG S: -3.39
• 极化表面积: 77.57 Å^2
• 可自由旋转的化学键: 5