N,N-dimethyl-4-[2-(2-phenylethyl)morpholine-4-carbonyl]piperidine-1-carboxamide

• ChemBase编号: 589239
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: C(=O)(N1CCC(C(=O)N2CC(OCC2)CCc2ccccc2)CC1)N(C)C
• Canonical SMILES: O=C(N1CCOC(C1)CCc1ccccc1)C1CCN(CC1)C(=O)N(C)C
• InChI: InChI=1S/C21H31N3O3/c1-22(2)21(26)23-12-10-18(11-13-23)20(25)24-14-15-27-19(16-24)9-8-17-6-4-3-5-7-17/h3-7,18-19H,8-16H2,1-2H3
• InChIKey: RIXPLYZVHGOFSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-4-[2-(2-phenylethyl)morpholine-4-carbonyl]piperidine-1-carboxamide
• IUPAC传统名: N,N-dimethyl-4-[2-(2-phenylethyl)morpholine-4-carbonyl]piperidine-1-carboxamide
• 别名: N,N-dimethyl-4-{[2-(2-phenylethyl)-4-morpholinyl]carbonyl}-1-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5433594
• LogD (pH = 7.4): 1.5433601
• Log P: 1.5433601
• 摩尔折射率: 105.4402 cm^3
• 极化性: 40.66914 Å^3
• 极化表面积: 53.09 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: 1.58
• LOG S: -3.41
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4