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

• ChemBase编号: 669983
• 分子式: C19H27N3O4
• 平均质量: 361.43538
• 单一同位素质量: 361.20015636
• SMILES: C(=O)(N1CCC(CC1)Oc1cnccc1)C1CCN(C(=O)COC)CC1
• Canonical SMILES: COCC(=O)N1CCC(CC1)C(=O)N1CCC(CC1)Oc1cccnc1
• InChI: InChI=1S/C19H27N3O4/c1-25-14-18(23)21-9-4-15(5-10-21)19(24)22-11-6-16(7-12-22)26-17-3-2-8-20-13-17/h2-3,8,13,15-16H,4-7,9-12,14H2,1H3
• InChIKey: TVPMFEMXJZMRJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-1-{4-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-methoxy-1-{4-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]piperidin-1-yl}ethanone
• 别名: 3-[(1-{[1-(methoxyacetyl)-4-piperidinyl]carbonyl}-4-piperidinyl)oxy]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): -0.6772406
• LogD (pH = 7.4): -0.6099464
• Log P: -0.6089988
• 摩尔折射率: 96.5375 cm^3
• 极化性: 37.580723 Å^3
• 极化表面积: 71.97 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: -2.43
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 5