2-{4-[4-(3-methylphenoxy)piperidin-1-yl]piperidine-1-carbonyl}pyridine

• ChemBase编号: 357106
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: C(=O)(N1CCC(N2CCC(Oc3cc(ccc3)C)CC2)CC1)c1ncccc1
• Canonical SMILES: Cc1cccc(c1)OC1CCN(CC1)C1CCN(CC1)C(=O)c1ccccn1
• InChI: InChI=1S/C23H29N3O2/c1-18-5-4-6-21(17-18)28-20-10-15-25(16-11-20)19-8-13-26(14-9-19)23(27)22-7-2-3-12-24-22/h2-7,12,17,19-20H,8-11,13-16H2,1H3
• InChIKey: OZNAVDUUZSSQAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[4-(3-methylphenoxy)piperidin-1-yl]piperidine-1-carbonyl}pyridine
• IUPAC传统名: 2-{4-[4-(3-methylphenoxy)piperidin-1-yl]piperidine-1-carbonyl}pyridine
• 别名: 4-(3-methylphenoxy)-1'-(pyridin-2-ylcarbonyl)-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.5081579
• LogD (pH = 7.4): 1.134411
• Log P: 2.6318548
• 摩尔折射率: 110.8774 cm^3
• 极化性: 42.790485 Å^3
• 极化表面积: 45.67 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: 4
• 质子供体: 0
• Log P: 2.8
• LOG S: -4.36
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 4