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

• ChemBase编号: 361718
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: N1(C(=O)c2cc(ncc2)OC)CC(OCc2cnccc2)CCC1
• Canonical SMILES: COc1nccc(c1)C(=O)N1CCCC(C1)OCc1cccnc1
• InChI: InChI=1S/C18H21N3O3/c1-23-17-10-15(6-8-20-17)18(22)21-9-3-5-16(12-21)24-13-14-4-2-7-19-11-14/h2,4,6-8,10-11,16H,3,5,9,12-13H2,1H3
• InChIKey: YKCVBIPBSIKRIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-4-[3-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]pyridine
• IUPAC传统名: 2-methoxy-4-[3-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]pyridine
• 别名: 2-methoxy-4-{[3-(3-pyridinylmethoxy)-1-piperidinyl]carbonyl}pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3555683
• LogD (pH = 7.4): 1.4149162
• Log P: 1.4157418
• 摩尔折射率: 90.26 cm^3
• 极化性: 34.501606 Å^3
• 极化表面积: 64.55 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: 5
• 质子供体: 0
• Log P: 1.09
• LOG S: -1.22
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 5