1-{3-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]benzoyl}-2-(methoxymethyl)piperidine

• ChemBase编号: 693748
• 分子式: C23H32N2O4
• 平均质量: 400.51118
• 单一同位素质量: 400.23620751
• SMILES: C(=O)(N1C(COC)CCCC1)c1cc(OC2CCN(C(=O)C3CC3)CC2)ccc1
• Canonical SMILES: COCC1CCCCN1C(=O)c1cccc(c1)OC1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C23H32N2O4/c1-28-16-19-6-2-3-12-25(19)23(27)18-5-4-7-21(15-18)29-20-10-13-24(14-11-20)22(26)17-8-9-17/h4-5,7,15,17,19-20H,2-3,6,8-14,16H2,1H3
• InChIKey: WNWOPAVPKVAQIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]benzoyl}-2-(methoxymethyl)piperidine
• IUPAC传统名: 1-{3-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]benzoyl}-2-(methoxymethyl)piperidine
• 别名: 1-(3-{[1-(cyclopropylcarbonyl)-4-piperidinyl]oxy}benzoyl)-2-(methoxymethyl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.010221
• LogD (pH = 7.4): 2.0102212
• Log P: 2.0102212
• 摩尔折射率: 111.3702 cm^3
• 极化性: 43.028793 Å^3
• 极化表面积: 59.08 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: 4
• 质子供体: 0
• Log P: 1.21
• LOG S: -3.39
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 5