2-[({1-[3-(piperidin-3-yl)benzoyl]piperidin-4-yl}oxy)methyl]pyridine

• ChemBase编号: 779984
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: C(=O)(N1CCC(CC1)OCc1ncccc1)c1cc(C2CNCCC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)C1CCCNC1)N1CCC(CC1)OCc1ccccn1
• InChI: InChI=1S/C23H29N3O2/c27-23(19-6-3-5-18(15-19)20-7-4-11-24-16-20)26-13-9-22(10-14-26)28-17-21-8-1-2-12-25-21/h1-3,5-6,8,12,15,20,22,24H,4,7,9-11,13-14,16-17H2
• InChIKey: SBGWBGZFIZIVAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[({1-[3-(piperidin-3-yl)benzoyl]piperidin-4-yl}oxy)methyl]pyridine
• IUPAC传统名: 2-[({1-[3-(piperidin-3-yl)benzoyl]piperidin-4-yl}oxy)methyl]pyridine
• 别名: 2-({[1-(3-piperidin-3-ylbenzoyl)piperidin-4-yl]oxy}methyl)pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2204913
• LogD (pH = 7.4): -0.4691531
• Log P: 2.0037155
• 摩尔折射率: 110.6828 cm^3
• 极化性: 42.791634 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.5
• LOG S: -1.95
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5