N,N-dimethyl-2-[4-(pyrrolidine-1-carbonyl)piperidine-1-carbonyl]aniline

• ChemBase编号: 835730
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: c1(C(=O)N2CCC(C(=O)N3CCCC3)CC2)c(N(C)C)cccc1
• Canonical SMILES: O=C(N1CCCC1)C1CCN(CC1)C(=O)c1ccccc1N(C)C
• InChI: InChI=1S/C19H27N3O2/c1-20(2)17-8-4-3-7-16(17)19(24)22-13-9-15(10-14-22)18(23)21-11-5-6-12-21/h3-4,7-8,15H,5-6,9-14H2,1-2H3
• InChIKey: GSNFLGPXRCCWGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-[4-(pyrrolidine-1-carbonyl)piperidine-1-carbonyl]aniline
• IUPAC传统名: N,N-dimethyl-2-[4-(pyrrolidine-1-carbonyl)piperidine-1-carbonyl]aniline
• 别名: N,N-dimethyl-2-{[4-(1-pyrrolidinylcarbonyl)-1-piperidinyl]carbonyl}aniline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4982638
• LogD (pH = 7.4): 1.4985955
• Log P: 1.4985998
• 摩尔折射率: 96.8969 cm^3
• 极化性: 36.151245 Å^3
• 极化表面积: 43.86 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: 2
• 质子供体: 0
• Log P: 0.79
• LOG S: -2.28
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3