3-[2-(4-chlorophenyl)morpholin-4-yl]-1-(pyrrolidin-1-yl)propan-1-one

• ChemBase编号: 681018
• 分子式: C17H23ClN2O2
• 平均质量: 322.82972
• 单一同位素质量: 322.14480567
• SMILES: C(=O)(N1CCCC1)CCN1CC(c2ccc(cc2)Cl)OCC1
• Canonical SMILES: Clc1ccc(cc1)C1OCCN(C1)CCC(=O)N1CCCC1
• InChI: InChI=1S/C17H23ClN2O2/c18-15-5-3-14(4-6-15)16-13-19(11-12-22-16)10-7-17(21)20-8-1-2-9-20/h3-6,16H,1-2,7-13H2
• InChIKey: SMRFTJZBDKCNAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4-chlorophenyl)morpholin-4-yl]-1-(pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 3-[2-(4-chlorophenyl)morpholin-4-yl]-1-(pyrrolidin-1-yl)propan-1-one
• 别名: 2-(4-chlorophenyl)-4-(3-oxo-3-pyrrolidin-1-ylpropyl)morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.6074594
• LogD (pH = 7.4): 1.9743358
• Log P: 2.121157
• 摩尔折射率: 88.0908 cm^3
• 极化性: 34.418167 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.5
• LOG S: -3.69
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4