(4-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidine-1-carbonyl}phenyl)methanamine

• ChemBase编号: 788990
• 分子式: C23H34N4O2
• 平均质量: 398.54166
• 单一同位素质量: 398.26817635
• SMILES: C(=O)(C1CN(C2CCN(C(=O)c3ccc(cc3)CN)CC2)CCC1)N1CCCC1
• Canonical SMILES: NCc1ccc(cc1)C(=O)N1CCC(CC1)N1CCCC(C1)C(=O)N1CCCC1
• InChI: InChI=1S/C23H34N4O2/c24-16-18-5-7-19(8-6-18)22(28)26-14-9-21(10-15-26)27-13-3-4-20(17-27)23(29)25-11-1-2-12-25/h5-8,20-21H,1-4,9-17,24H2
• InChIKey: SZYBKKAYLXHLGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidine-1-carbonyl}phenyl)methanamine
• IUPAC传统名: (4-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidine-1-carbonyl}phenyl)methanamine
• 别名: (4-{[3-(pyrrolidin-1-ylcarbonyl)-1,4'-bipiperidin-1'-yl]carbonyl}benzyl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -5.652841
• LogD (pH = 7.4): -3.3129625
• Log P: 0.6990379
• 摩尔折射率: 116.2388 cm^3
• 极化性: 44.695393 Å^3
• 极化表面积: 69.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.39
• LOG S: -2.44
• 极化表面积: 69.88 Å^2
• 可自由旋转的化学键: 4