2-methoxy-1-{4-[3-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 765392
• 分子式: C20H29N3O4
• 平均质量: 375.46196
• 单一同位素质量: 375.21580642
• SMILES: N1(C(=O)C2CCN(C(=O)COC)CC2)CC(OCc2cnccc2)CCC1
• Canonical SMILES: COCC(=O)N1CCC(CC1)C(=O)N1CCCC(C1)OCc1cccnc1
• InChI: InChI=1S/C20H29N3O4/c1-26-15-19(24)22-10-6-17(7-11-22)20(25)23-9-3-5-18(13-23)27-14-16-4-2-8-21-12-16/h2,4,8,12,17-18H,3,5-7,9-11,13-15H2,1H3
• InChIKey: ZCZIAHUOQKJYOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-1-{4-[3-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-methoxy-1-{4-[3-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]piperidin-1-yl}ethanone
• 别名: 3-{[(1-{[1-(methoxyacetyl)-4-piperidinyl]carbonyl}-3-piperidinyl)oxy]methyl}pyridine

理论计算性质

JChem

• Acid pKa: 19.836779
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.17829688
• LogD (pH = 7.4): -0.118973225
• Log P: -0.11814786
• 摩尔折射率: 101.4206 cm^3
• 极化性: 39.424152 Å^3
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.24
• LOG S: -2.15
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 6