2,2-diethyl-4-[4-(piperidin-3-ylmethyl)benzoyl]morpholine

• ChemBase编号: 570394
• 分子式: C21H32N2O2
• 平均质量: 344.49098
• 单一同位素质量: 344.24637827
• SMILES: N1(C(=O)c2ccc(CC3CNCCC3)cc2)CC(OCC1)(CC)CC
• Canonical SMILES: CCC1(CC)OCCN(C1)C(=O)c1ccc(cc1)CC1CCCNC1
• InChI: InChI=1S/C21H32N2O2/c1-3-21(4-2)16-23(12-13-25-21)20(24)19-9-7-17(8-10-19)14-18-6-5-11-22-15-18/h7-10,18,22H,3-6,11-16H2,1-2H3
• InChIKey: ROLUIQHKTWYCJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-diethyl-4-[4-(piperidin-3-ylmethyl)benzoyl]morpholine
• IUPAC传统名: 2,2-diethyl-4-[4-(piperidin-3-ylmethyl)benzoyl]morpholine
• 别名: 2,2-diethyl-4-[4-(3-piperidinylmethyl)benzoyl]morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.19561131
• LogD (pH = 7.4): 0.7612042
• Log P: 3.4225216
• 摩尔折射率: 102.0543 cm^3
• 极化性: 39.62706 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 2.68
• LOG S: -4.0
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5