N,N-dimethyl-3-[4-(1H-pyrrole-2-carbonyl)piperazine-1-carbonyl]piperidine-1-carboxamide

• ChemBase编号: 331988
• 分子式: C18H27N5O3
• 平均质量: 361.43868
• 单一同位素质量: 361.21138975
• SMILES: C(=O)(N1CC(C(=O)N2CCN(C(=O)c3[nH]ccc3)CC2)CCC1)N(C)C
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)N(C)C)N1CCN(CC1)C(=O)c1ccc[nH]1
• InChI: InChI=1S/C18H27N5O3/c1-20(2)18(26)23-8-4-5-14(13-23)16(24)21-9-11-22(12-10-21)17(25)15-6-3-7-19-15/h3,6-7,14,19H,4-5,8-13H2,1-2H3
• InChIKey: DJEVLDRYRNTBDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-3-[4-(1H-pyrrole-2-carbonyl)piperazine-1-carbonyl]piperidine-1-carboxamide
• IUPAC传统名: N,N-dimethyl-3-[4-(1H-pyrrole-2-carbonyl)piperazine-1-carbonyl]piperidine-1-carboxamide
• 别名: N,N-dimethyl-3-{[4-(1H-pyrrol-2-ylcarbonyl)-1-piperazinyl]carbonyl}-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.757104
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.67162883
• LogD (pH = 7.4): -0.6716286
• Log P: -0.67162836
• 摩尔折射率: 98.201 cm^3
• 极化性: 36.971367 Å^3
• 极化表面积: 79.96 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: 1
• Log P: -1.59
• LOG S: -1.79
• 极化表面积: 79.96 Å^2
• 可自由旋转的化学键: 2