1-{4-[2-methoxy-5-(4-phenyl-1,2,3,6-tetrahydropyridine-1-carbonyl)phenoxy]piperidin-1-yl}ethan-1-one

• ChemBase编号: 837460
• 分子式: C26H30N2O4
• 平均质量: 434.5274
• 单一同位素质量: 434.22055745
• SMILES: C(=O)(N1CC=C(CC1)c1ccccc1)c1cc(OC2CCN(C(=O)C)CC2)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1OC1CCN(CC1)C(=O)C)C(=O)N1CCC(=CC1)c1ccccc1
• InChI: InChI=1S/C26H30N2O4/c1-19(29)27-16-12-23(13-17-27)32-25-18-22(8-9-24(25)31-2)26(30)28-14-10-21(11-15-28)20-6-4-3-5-7-20/h3-10,18,23H,11-17H2,1-2H3
• InChIKey: QKRLAFJCCKYUQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[2-methoxy-5-(4-phenyl-1,2,3,6-tetrahydropyridine-1-carbonyl)phenoxy]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 1-{4-[2-methoxy-5-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)phenoxy]piperidin-1-yl}ethanone
• 别名: 1-{3-[(1-acetyl-4-piperidinyl)oxy]-4-methoxybenzoyl}-4-phenyl-1,2,3,6-tetrahydropyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3698466
• LogD (pH = 7.4): 2.3698466
• Log P: 2.3698466
• 摩尔折射率: 125.0601 cm^3
• 极化性: 47.629025 Å^3
• 极化表面积: 59.08 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: 4
• 质子供体: 0
• Log P: 1.66
• LOG S: -4.14
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 4