4-methyl-3-[3-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]pyridine

• ChemBase编号: 527842
• 分子式: C18H21N3O2
• 平均质量: 311.37824
• 单一同位素质量: 311.16337693
• SMILES: C(=O)(N1CC(OCc2cnccc2)CCC1)c1c(ccnc1)C
• Canonical SMILES: Cc1ccncc1C(=O)N1CCCC(C1)OCc1cccnc1
• InChI: InChI=1S/C18H21N3O2/c1-14-6-8-20-11-17(14)18(22)21-9-3-5-16(12-21)23-13-15-4-2-7-19-10-15/h2,4,6-8,10-11,16H,3,5,9,12-13H2,1H3
• InChIKey: LXIPMWUPIRHOPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-3-[3-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]pyridine
• IUPAC传统名: 4-methyl-3-[3-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]pyridine
• 别名: 4-methyl-3-{[3-(3-pyridinylmethoxy)-1-piperidinyl]carbonyl}pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3857958
• LogD (pH = 7.4): 1.490927
• Log P: 1.4923769
• 摩尔折射率: 88.5245 cm^3
• 极化性: 33.73132 Å^3
• 极化表面积: 55.32 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: 0.4
• LOG S: -0.51
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 4