1-[(2S)-1-(piperidin-4-yl)pyrrolidine-2-carbonyl]-4-(pyridin-3-ylmethyl)piperazine

• ChemBase编号: 375134
• 分子式: C20H31N5O
• 平均质量: 357.49304
• 单一同位素质量: 357.25286064
• SMILES: C(=O)([C@H]1N(C2CCNCC2)CCC1)N1CCN(Cc2cnccc2)CC1
• Canonical SMILES: O=C([C@@H]1CCCN1C1CCNCC1)N1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C20H31N5O/c26-20(19-4-2-10-25(19)18-5-8-21-9-6-18)24-13-11-23(12-14-24)16-17-3-1-7-22-15-17/h1,3,7,15,18-19,21H,2,4-6,8-14,16H2/t19-/m0/s1
• InChIKey: HTDLCMOTXXWJMB-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2S)-1-(piperidin-4-yl)pyrrolidine-2-carbonyl]-4-(pyridin-3-ylmethyl)piperazine
• IUPAC传统名: 1-[(2S)-1-(piperidin-4-yl)pyrrolidine-2-carbonyl]-4-(pyridin-3-ylmethyl)piperazine
• 别名: 1-(1-piperidin-4-yl-L-prolyl)-4-(pyridin-3-ylmethyl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.7267804
• LogD (pH = 7.4): -3.0486615
• Log P: -0.076005496
• 摩尔折射率: 103.6368 cm^3
• 极化性: 40.653263 Å^3
• 极化表面积: 51.71 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: 5
• 质子供体: 1
• Log P: -0.02
• LOG S: -1.8
• 极化表面积: 51.71 Å^2
• 可自由旋转的化学键: 4