methyl 1-{4-[(1-acetylpiperidin-4-yl)oxy]-3-methoxybenzoyl}piperidine-2-carboxylate

• ChemBase编号: 671955
• 分子式: C22H30N2O6
• 平均质量: 418.4834
• 单一同位素质量: 418.21038669
• SMILES: N1(C(=O)c2cc(c(OC3CCN(C(=O)C)CC3)cc2)OC)C(C(=O)OC)CCCC1
• Canonical SMILES: COC(=O)C1CCCCN1C(=O)c1ccc(c(c1)OC)OC1CCN(CC1)C(=O)C
• InChI: InChI=1S/C22H30N2O6/c1-15(25)23-12-9-17(10-13-23)30-19-8-7-16(14-20(19)28-2)21(26)24-11-5-4-6-18(24)22(27)29-3/h7-8,14,17-18H,4-6,9-13H2,1-3H3
• InChIKey: HDCSWCQFFVYNDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-{4-[(1-acetylpiperidin-4-yl)oxy]-3-methoxybenzoyl}piperidine-2-carboxylate
• IUPAC传统名: methyl 1-{4-[(1-acetylpiperidin-4-yl)oxy]-3-methoxybenzoyl}piperidine-2-carboxylate
• 别名: methyl 1-{4-[(1-acetyl-4-piperidinyl)oxy]-3-methoxybenzoyl}-2-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.8957958
• LogD (pH = 7.4): 0.89579594
• Log P: 0.89579594
• 摩尔折射率: 110.3195 cm^3
• 极化性: 42.722652 Å^3
• 极化表面积: 85.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.58
• LOG S: -2.67
• 极化表面积: 85.38 Å^2
• 可自由旋转的化学键: 4