1-(pyridin-4-yl)-4-[(3R,5R)-5-(pyrrolidine-1-carbonyl)piperidine-3-carbonyl]piperazine

• ChemBase编号: 328711
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: C(=O)([C@@H]1C[C@@H](C(=O)N2CCCC2)CNC1)N1CCN(c2ccncc2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccncc1)[C@H]1CNC[C@@H](C1)C(=O)N1CCCC1
• InChI: InChI=1S/C20H29N5O2/c26-19(24-7-1-2-8-24)16-13-17(15-22-14-16)20(27)25-11-9-23(10-12-25)18-3-5-21-6-4-18/h3-6,16-17,22H,1-2,7-15H2/t16-,17-/m1/s1
• InChIKey: PZJYJLXVXKHQQO-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: 1-(pyridin-4-yl)-4-[(3R,5R)-5-(pyrrolidine-1-carbonyl)piperidine-3-carbonyl]piperazine
• IUPAC传统名: 1-(pyridin-4-yl)-4-[(3R,5R)-5-(pyrrolidine-1-carbonyl)piperidine-3-carbonyl]piperazine
• 别名: 1-pyridin-4-yl-4-{[(3R*,5R*)-5-(pyrrolidin-1-ylcarbonyl)piperidin-3-yl]carbonyl}piperazine

理论计算性质

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.395864
• LogD (pH = 7.4): -2.7712512
• Log P: -0.37802452
• 摩尔折射率: 104.1711 cm^3
• 极化性: 39.957054 Å^3
• 极化表面积: 68.78 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1
• Log P: -0.03
• LOG S: -3.19
• 极化表面积: 68.78 Å^2