2-[4-(4-chlorophenoxy)piperidine-1-carbonyl]pyrrolidine-1-carboxamide

• ChemBase编号: 862257
• 分子式: C17H22ClN3O3
• 平均质量: 351.82788
• 单一同位素质量: 351.13496926
• SMILES: N1(C(C(=O)N2CCC(CC2)Oc2ccc(Cl)cc2)CCC1)C(=O)N
• Canonical SMILES: Clc1ccc(cc1)OC1CCN(CC1)C(=O)C1CCCN1C(=O)N
• InChI: InChI=1S/C17H22ClN3O3/c18-12-3-5-13(6-4-12)24-14-7-10-20(11-8-14)16(22)15-2-1-9-21(15)17(19)23/h3-6,14-15H,1-2,7-11H2,(H2,19,23)
• InChIKey: PHMSWPOKNZTLHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(4-chlorophenoxy)piperidine-1-carbonyl]pyrrolidine-1-carboxamide
• IUPAC传统名: 2-[4-(4-chlorophenoxy)piperidine-1-carbonyl]pyrrolidine-1-carboxamide
• 别名: 2-{[4-(4-chlorophenoxy)-1-piperidinyl]carbonyl}-1-pyrrolidinecarboxamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 1
• Log P: 0.88
• LOG S: -2.52
• 极化表面积: 75.87 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 15.595481
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0759207
• LogD (pH = 7.4): 1.0759207
• Log P: 1.0759207
• 摩尔折射率: 90.7115 cm^3
• 极化性: 35.27984 Å^3
• 极化表面积: 75.87 Å^2
• 可自由旋转的化学键: 3