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

• ChemBase编号: 473834
• 分子式: C19H29N5O
• 平均质量: 343.46646
• 单一同位素质量: 343.23721057
• SMILES: C(=O)([C@H]1N(C2CCNCC2)CCC1)N1CCN(c2ccncc2)CC1
• Canonical SMILES: O=C([C@@H]1CCCN1C1CCNCC1)N1CCN(CC1)c1ccncc1
• InChI: InChI=1S/C19H29N5O/c25-19(18-2-1-11-24(18)17-5-9-21-10-6-17)23-14-12-22(13-15-23)16-3-7-20-8-4-16/h3-4,7-8,17-18,21H,1-2,5-6,9-15H2/t18-/m0/s1
• InChIKey: NRQYTTXMTCWGTJ-SFHVURJKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.876081
• LogD (pH = 7.4): -3.6884134
• Log P: 0.090641595
• 摩尔折射率: 99.5227 cm^3
• 极化性: 38.421787 Å^3
• 极化表面积: 51.71 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: 0.25
• LOG S: -3.23
• 极化表面积: 51.71 Å^2
• 可自由旋转的化学键: 3