N1,N1-dimethyl-N4-{2-[(3-methylpyridin-2-yl)amino]ethyl}piperidine-1,4-dicarboxamide

• ChemBase编号: 583806
• 分子式: C17H27N5O2
• 平均质量: 333.42858
• 单一同位素质量: 333.21647513
• SMILES: C(=O)(N1CCC(C(=O)NCCNc2ncccc2C)CC1)N(C)C
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)N(C)C)NCCNc1ncccc1C
• InChI: InChI=1S/C17H27N5O2/c1-13-5-4-8-18-15(13)19-9-10-20-16(23)14-6-11-22(12-7-14)17(24)21(2)3/h4-5,8,14H,6-7,9-12H2,1-3H3,(H,18,19)(H,20,23)
• InChIKey: IOTZBVLDTKDWAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N1,N1-dimethyl-N4-{2-[(3-methylpyridin-2-yl)amino]ethyl}piperidine-1,4-dicarboxamide
• IUPAC传统名: N1,N1-dimethyl-N4-{2-[(3-methylpyridin-2-yl)amino]ethyl}piperidine-1,4-dicarboxamide
• 别名: N~1~,N~1~-dimethyl-N~4~-{2-[(3-methyl-2-pyridinyl)amino]ethyl}-1,4-piperidinedicarboxamide

理论计算性质

JChem

• Acid pKa: 15.683032
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0674291
• LogD (pH = 7.4): 0.014948897
• Log P: 0.18541999
• 摩尔折射率: 95.3108 cm^3
• 极化性: 35.436504 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: 0.74
• LOG S: -3.74
• 极化表面积: 77.57 Å^2
• 可自由旋转的化学键: 5