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

• ChemBase编号: 615805
• 分子式: C23H37N5O
• 平均质量: 399.57278
• 单一同位素质量: 399.29981083
• SMILES: C(=O)(C1CN(C2CCN(Cc3cnccc3)CC2)CCC1)N1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)C(=O)C1CCCN(C1)C1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C23H37N5O/c1-2-25-13-15-27(16-14-25)23(29)21-6-4-10-28(19-21)22-7-11-26(12-8-22)18-20-5-3-9-24-17-20/h3,5,9,17,21-22H,2,4,6-8,10-16,18-19H2,1H3
• InChIKey: KGARTSQXGLSIDR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 42.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -5.5052342
• LogD (pH = 7.4): -2.0895662
• Log P: 0.7971314
• 摩尔折射率: 118.5371 cm^3
• 极化性: 46.183357 Å^3

Provided by Chembridge

• 极化表面积: 42.92 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0
• Log P: 1.32
• LOG S: -1.94