1,5-dimethyl-4-{[4-(piperidine-1-carbonyl)piperidin-1-yl]methyl}-1H-pyrrole-2-carbonitrile

• ChemBase编号: 849661
• 分子式: C19H28N4O
• 平均质量: 328.45182
• 单一同位素质量: 328.22631154
• SMILES: c1(c(n(c(c1)C#N)C)C)CN1CCC(C(=O)N2CCCCC2)CC1
• Canonical SMILES: N#Cc1cc(c(n1C)C)CN1CCC(CC1)C(=O)N1CCCCC1
• InChI: InChI=1S/C19H28N4O/c1-15-17(12-18(13-20)21(15)2)14-22-10-6-16(7-11-22)19(24)23-8-4-3-5-9-23/h12,16H,3-11,14H2,1-2H3
• InChIKey: VRUVXRYDXZOLCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,5-dimethyl-4-{[4-(piperidine-1-carbonyl)piperidin-1-yl]methyl}-1H-pyrrole-2-carbonitrile
• IUPAC传统名: 1,5-dimethyl-4-{[4-(piperidine-1-carbonyl)piperidin-1-yl]methyl}pyrrole-2-carbonitrile
• 别名: 1,5-dimethyl-4-{[4-(1-piperidinylcarbonyl)-1-piperidinyl]methyl}-1H-pyrrole-2-carbonitrile

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.052846
• LogD (pH = 7.4): 0.7096539
• Log P: 1.7577477
• 摩尔折射率: 97.1445 cm^3
• 极化性: 36.766243 Å^3
• 极化表面积: 52.27 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.76
• LOG S: -3.36
• 极化表面积: 52.27 Å^2
• 可自由旋转的化学键: 3