4-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidine-1-carbonyl}pyridin-2-amine

• ChemBase编号: 591940
• 分子式: C21H31N5O2
• 平均质量: 385.50314
• 单一同位素质量: 385.24777526
• SMILES: C(=O)(C1CN(C2CCN(C(=O)c3cc(ncc3)N)CC2)CCC1)N1CCCC1
• Canonical SMILES: O=C(N1CCCC1)C1CCCN(C1)C1CCN(CC1)C(=O)c1ccnc(c1)N
• InChI: InChI=1S/C21H31N5O2/c22-19-14-16(5-8-23-19)20(27)25-12-6-18(7-13-25)26-11-3-4-17(15-26)21(28)24-9-1-2-10-24/h5,8,14,17-18H,1-4,6-7,9-13,15H2,(H2,22,23)
• InChIKey: IBEDTTZIHKIUPY-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}pyridin-2-amine
• IUPAC传统名: 4-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidine-1-carbonyl}pyridin-2-amine
• 别名: 4-{[3-(pyrrolidin-1-ylcarbonyl)-1,4'-bipiperidin-1'-yl]carbonyl}pyridin-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.3680947
• LogD (pH = 7.4): -1.9378802
• Log P: 0.121128604
• 摩尔折射率: 110.6224 cm^3
• 极化性: 41.586716 Å^3
• 极化表面积: 82.77 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: 4
• 质子供体: 1
• Log P: 0.45
• LOG S: -2.4
• 极化表面积: 82.77 Å^2
• 可自由旋转的化学键: 3