N,N-dimethyl-3-[4-(pyridin-4-yl)piperazine-1-carbonyl]piperidine-1-carboxamide

• ChemBase编号: 605745
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: C(=O)(N1CC(C(=O)N2CCN(c3ccncc3)CC2)CCC1)N(C)C
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)N(C)C)N1CCN(CC1)c1ccncc1
• InChI: InChI=1S/C18H27N5O2/c1-20(2)18(25)23-9-3-4-15(14-23)17(24)22-12-10-21(11-13-22)16-5-7-19-8-6-16/h5-8,15H,3-4,9-14H2,1-2H3
• InChIKey: IVAPVRBHIGJRRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-3-[4-(pyridin-4-yl)piperazine-1-carbonyl]piperidine-1-carboxamide
• IUPAC传统名: N,N-dimethyl-3-[4-(pyridin-4-yl)piperazine-1-carbonyl]piperidine-1-carboxamide
• 别名: N,N-dimethyl-3-{[4-(4-pyridinyl)-1-piperazinyl]carbonyl}-1-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0620657
• LogD (pH = 7.4): -0.9137568
• Log P: -0.07913461
• 摩尔折射率: 96.9646 cm^3
• 极化性: 36.62175 Å^3
• 极化表面积: 59.99 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.45
• LOG S: -2.1
• 极化表面积: 59.99 Å^2
• 可自由旋转的化学键: 2