1-{1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carbonyl}piperazine

• ChemBase编号: 592680
• 分子式: C21H33N5O
• 平均质量: 371.51962
• 单一同位素质量: 371.2685107
• SMILES: C(=O)(C1CN(C2CCN(CC2)Cc2ccncc2)CCC1)N1CCNCC1
• Canonical SMILES: O=C(N1CCNCC1)C1CCCN(C1)C1CCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C21H33N5O/c27-21(25-14-9-23-10-15-25)19-2-1-11-26(17-19)20-5-12-24(13-6-20)16-18-3-7-22-8-4-18/h3-4,7-8,19-20,23H,1-2,5-6,9-17H2
• InChIKey: CDCHZMWTBIBZRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carbonyl}piperazine
• IUPAC传统名: 1-{1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carbonyl}piperazine
• 别名: 3-(piperazin-1-ylcarbonyl)-1'-(pyridin-4-ylmethyl)-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -6.908487
• LogD (pH = 7.4): -3.2066975
• Log P: 0.05727555
• 摩尔折射率: 108.4938 cm^3
• 极化性: 42.496082 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: 0.4
• LOG S: -0.95
• 极化表面积: 51.71 Å^2
• 可自由旋转的化学键: 4