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

• ChemBase编号: 619873
• 分子式: C21H33N5O
• 平均质量: 371.51962
• 单一同位素质量: 371.2685107
• SMILES: C(=O)(C1CN(C2CCN(Cc3cnccc3)CC2)CCC1)N1CCNCC1
• Canonical SMILES: O=C(N1CCNCC1)C1CCCN(C1)C1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C21H33N5O/c27-21(25-13-8-22-9-14-25)19-4-2-10-26(17-19)20-5-11-24(12-6-20)16-18-3-1-7-23-15-18/h1,3,7,15,19-20,22H,2,4-6,8-14,16-17H2
• InChIKey: NHGWSOATVCWLHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carbonyl}piperazine
• IUPAC传统名: 1-{1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carbonyl}piperazine
• 别名: 3-(piperazin-1-ylcarbonyl)-1'-(pyridin-3-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): -6.8188744
• LogD (pH = 7.4): -3.178166
• Log P: 0.05727555
• 摩尔折射率: 108.4938 cm^3
• 极化性: 42.496338 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