ethyl 4-{4-[2-(phenylcarbamoyl)ethyl]piperidin-1-yl}piperidine-1-carboxylate

• ChemBase编号: 795280
• 分子式: C22H33N3O3
• 平均质量: 387.51572
• 单一同位素质量: 387.25219193
• SMILES: N1(C(=O)OCC)CCC(N2CCC(CC2)CCC(=O)Nc2ccccc2)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)N1CCC(CC1)CCC(=O)Nc1ccccc1
• InChI: InChI=1S/C22H33N3O3/c1-2-28-22(27)25-16-12-20(13-17-25)24-14-10-18(11-15-24)8-9-21(26)23-19-6-4-3-5-7-19/h3-7,18,20H,2,8-17H2,1H3,(H,23,26)
• InChIKey: ORDKUTAMXQALRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{4-[2-(phenylcarbamoyl)ethyl]piperidin-1-yl}piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-{4-[2-(phenylcarbamoyl)ethyl]piperidin-1-yl}piperidine-1-carboxylate
• 别名: ethyl 4-(3-anilino-3-oxopropyl)-1,4'-bipiperidine-1'-carboxylate

理论计算性质

JChem

• Acid pKa: 14.203869
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.8360699
• LogD (pH = 7.4): 0.4118563
• Log P: 2.5605516
• 摩尔折射率: 111.9179 cm^3
• 极化性: 42.960743 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.11
• LOG S: -5.54
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5