N,N-diethyl-1-[3-(piperidine-1-carbonyl)pyrazine-2-carbonyl]pyrrolidin-3-amine

• ChemBase编号: 742323
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: c1(c(C(=O)N2CCCCC2)nccn1)C(=O)N1CC(CC1)N(CC)CC
• Canonical SMILES: CCN(C1CCN(C1)C(=O)c1nccnc1C(=O)N1CCCCC1)CC
• InChI: InChI=1S/C19H29N5O2/c1-3-22(4-2)15-8-13-24(14-15)19(26)17-16(20-9-10-21-17)18(25)23-11-6-5-7-12-23/h9-10,15H,3-8,11-14H2,1-2H3
• InChIKey: DHDWPWGKIITQCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-1-[3-(piperidine-1-carbonyl)pyrazine-2-carbonyl]pyrrolidin-3-amine
• IUPAC传统名: N,N-diethyl-1-[3-(piperidine-1-carbonyl)pyrazine-2-carbonyl]pyrrolidin-3-amine
• 别名: N,N-diethyl-1-{[3-(piperidin-1-ylcarbonyl)pyrazin-2-yl]carbonyl}pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.9082277
• LogD (pH = 7.4): -1.5189353
• Log P: 0.4364149
• 摩尔折射率: 100.9687 cm^3
• 极化性: 38.249107 Å^3
• 极化表面积: 69.64 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: 5
• 质子供体: 0
• Log P: -0.81
• LOG S: -2.44
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 5