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

• ChemBase编号: 380885
• 分子式: C21H30N2O4
• 平均质量: 374.4739
• 单一同位素质量: 374.22055745
• SMILES: C(=O)(N1CCC(CC1)Oc1ccc(cc1)C)C1CCN(C(=O)COC)CC1
• Canonical SMILES: COCC(=O)N1CCC(CC1)C(=O)N1CCC(CC1)Oc1ccc(cc1)C
• InChI: InChI=1S/C21H30N2O4/c1-16-3-5-18(6-4-16)27-19-9-13-23(14-10-19)21(25)17-7-11-22(12-8-17)20(24)15-26-2/h3-6,17,19H,7-15H2,1-2H3
• InChIKey: VAHRERVINKTNQI-UHFFFAOYSA-N

名称和登记号

名称

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

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): 1.1220943
• LogD (pH = 7.4): 1.122095
• Log P: 1.122095
• 摩尔折射率: 103.7356 cm^3
• 极化性: 40.216045 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: 2.22
• LOG S: -3.83
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 5