N1,N1-dimethyl-N3-(2-methylpropyl)-N3-(pyridin-2-ylmethyl)piperidine-1,3-dicarboxamide

• ChemBase编号: 433010
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: C(=O)(N1CC(C(=O)N(Cc2ncccc2)CC(C)C)CCC1)N(C)C
• Canonical SMILES: CC(CN(C(=O)C1CCCN(C1)C(=O)N(C)C)Cc1ccccn1)C
• InChI: InChI=1S/C19H30N4O2/c1-15(2)12-23(14-17-9-5-6-10-20-17)18(24)16-8-7-11-22(13-16)19(25)21(3)4/h5-6,9-10,15-16H,7-8,11-14H2,1-4H3
• InChIKey: YDUWQYXEJNYHRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N1,N1-dimethyl-N3-(2-methylpropyl)-N3-(pyridin-2-ylmethyl)piperidine-1,3-dicarboxamide
• IUPAC传统名: N1,N1-dimethyl-N3-(2-methylpropyl)-N3-(pyridin-2-ylmethyl)piperidine-1,3-dicarboxamide
• 别名: N~3~-isobutyl-N~1~,N~1~-dimethyl-N~3~-(pyridin-2-ylmethyl)piperidine-1,3-dicarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2151865
• LogD (pH = 7.4): 1.2326462
• Log P: 1.2328738
• 摩尔折射率: 98.2506 cm^3
• 极化性: 38.035942 Å^3
• 极化表面积: 56.75 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: 0
• Log P: 2.23
• LOG S: -2.33
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 5