1-{2-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-5-methoxybenzoyl}piperazine

• ChemBase编号: 858827
• 分子式: C21H29N3O4
• 平均质量: 387.47266
• 单一同位素质量: 387.21580642
• SMILES: c1(C(=O)N2CCNCC2)c(OC2CCN(C(=O)C3CC3)CC2)ccc(c1)OC
• Canonical SMILES: COc1ccc(c(c1)C(=O)N1CCNCC1)OC1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C21H29N3O4/c1-27-17-4-5-19(18(14-17)21(26)24-12-8-22-9-13-24)28-16-6-10-23(11-7-16)20(25)15-2-3-15/h4-5,14-16,22H,2-3,6-13H2,1H3
• InChIKey: CXELYQTUBOYIRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-5-methoxybenzoyl}piperazine
• IUPAC传统名: 1-{2-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-5-methoxybenzoyl}piperazine
• 别名: 1-(2-{[1-(cyclopropylcarbonyl)piperidin-4-yl]oxy}-5-methoxybenzoyl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8205466
• LogD (pH = 7.4): -0.10665634
• Log P: 0.45346403
• 摩尔折射率: 105.7331 cm^3
• 极化性: 40.86957 Å^3
• 极化表面积: 71.11 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: 5
• 质子供体: 1
• Log P: 0.9
• LOG S: -2.79
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 5