1-[2-(3,4-dichlorophenyl)morpholin-4-yl]-3-(piperazin-1-yl)propan-1-one

• ChemBase编号: 632904
• 分子式: C17H23Cl2N3O2
• 平均质量: 372.28942
• 单一同位素质量: 371.11673235
• SMILES: N1(C(=O)CCN2CCNCC2)CC(c2cc(c(cc2)Cl)Cl)OCC1
• Canonical SMILES: O=C(N1CCOC(C1)c1ccc(c(c1)Cl)Cl)CCN1CCNCC1
• InChI: InChI=1S/C17H23Cl2N3O2/c18-14-2-1-13(11-15(14)19)16-12-22(9-10-24-16)17(23)3-6-21-7-4-20-5-8-21/h1-2,11,16,20H,3-10,12H2
• InChIKey: BARNJICHZHXFSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3,4-dichlorophenyl)morpholin-4-yl]-3-(piperazin-1-yl)propan-1-one
• IUPAC传统名: 1-[2-(3,4-dichlorophenyl)morpholin-4-yl]-3-(piperazin-1-yl)propan-1-one
• 别名: 2-(3,4-dichlorophenyl)-4-(3-piperazin-1-ylpropanoyl)morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4695084
• LogD (pH = 7.4): -0.12006658
• Log P: 1.7834758
• 摩尔折射率: 96.11 cm^3
• 极化性: 37.87648 Å^3
• 极化表面积: 44.81 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: 4
• 质子供体: 1
• Log P: 2.71
• LOG S: -4.23
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 4