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

• ChemBase编号: 723224
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: C(=O)(N1CCC(CC1)c1ccncc1)C1CCN(C(=O)COC)CC1
• Canonical SMILES: COCC(=O)N1CCC(CC1)C(=O)N1CCC(CC1)c1ccncc1
• InChI: InChI=1S/C19H27N3O3/c1-25-14-18(23)21-10-6-17(7-11-21)19(24)22-12-4-16(5-13-22)15-2-8-20-9-3-15/h2-3,8-9,16-17H,4-7,10-14H2,1H3
• InChIKey: QRIAIOJTVDENIQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.836779
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.10516296
• LogD (pH = 7.4): 0.008263249
• Log P: 0.009979198
• 摩尔折射率: 95.3389 cm^3
• 极化性: 36.876118 Å^3
• 极化表面积: 62.74 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: 0.62
• LOG S: -0.95
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 4