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

• ChemBase编号: 762941
• 分子式: C20H27N3O4
• 平均质量: 373.44608
• 单一同位素质量: 373.20015636
• SMILES: N1(C(=O)C2CCN(C(=O)COC)CC2)CC(C(=O)c2ncccc2)CCC1
• Canonical SMILES: COCC(=O)N1CCC(CC1)C(=O)N1CCCC(C1)C(=O)c1ccccn1
• InChI: InChI=1S/C20H27N3O4/c1-27-14-18(24)22-11-7-15(8-12-22)20(26)23-10-4-5-16(13-23)19(25)17-6-2-3-9-21-17/h2-3,6,9,15-16H,4-5,7-8,10-14H2,1H3
• InChIKey: UIKDDVXYRBDNJC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.283226
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.107297875
• LogD (pH = 7.4): 0.10788991
• Log P: 0.107897475
• 摩尔折射率: 100.2263 cm^3
• 极化性: 38.802498 Å^3
• 极化表面积: 79.81 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: 0.7
• LOG S: -2.52
• 极化表面积: 79.81 Å^2
• 可自由旋转的化学键: 5