1-cyclopropanecarbonyl-4-[4-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]piperidine

• ChemBase编号: 435662
• 分子式: C21H28N2O4
• 平均质量: 372.45802
• 单一同位素质量: 372.20490739
• SMILES: c1(C(=O)N2CCCC2)c(OC2CCN(C(=O)C3CC3)CC2)ccc(c1)OC
• Canonical SMILES: COc1ccc(c(c1)C(=O)N1CCCC1)OC1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C21H28N2O4/c1-26-17-6-7-19(18(14-17)21(25)22-10-2-3-11-22)27-16-8-12-23(13-9-16)20(24)15-4-5-15/h6-7,14-16H,2-5,8-13H2,1H3
• InChIKey: JMDKZMMDQAOBPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropanecarbonyl-4-[4-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]piperidine
• IUPAC传统名: 1-cyclopropanecarbonyl-4-[4-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]piperidine
• 别名: 1-(cyclopropylcarbonyl)-4-[4-methoxy-2-(pyrrolidin-1-ylcarbonyl)phenoxy]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3951895
• LogD (pH = 7.4): 1.3951899
• Log P: 1.3951899
• 摩尔折射率: 102.5187 cm^3
• 极化性: 39.340393 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: 1.92
• LOG S: -3.56
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 5