ethyl 4-[2-(pyrrolidin-3-yl)benzamido]piperidine-1-carboxylate

• ChemBase编号: 507264
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: C(=O)(c1c(C2CNCC2)cccc1)NC1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)c1ccccc1C1CNCC1
• InChI: InChI=1S/C19H27N3O3/c1-2-25-19(24)22-11-8-15(9-12-22)21-18(23)17-6-4-3-5-16(17)14-7-10-20-13-14/h3-6,14-15,20H,2,7-13H2,1H3,(H,21,23)
• InChIKey: ABBXOUKGYLHBGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[2-(pyrrolidin-3-yl)benzamido]piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-[2-(pyrrolidin-3-yl)benzamido]piperidine-1-carboxylate
• 别名: ethyl 4-{[2-(3-pyrrolidinyl)benzoyl]amino}-1-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 15.274087
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.2188802
• LogD (pH = 7.4): -1.8549564
• Log P: 1.0158117
• 摩尔折射率: 96.8706 cm^3
• 极化性: 37.159428 Å^3
• 极化表面积: 70.67 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: 2
• Log P: 0.94
• LOG S: -2.52
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5