N-methyl-1-[3-(morpholin-4-yl)propyl]-6-oxo-N-(2-phenoxyethyl)piperidine-3-carboxamide

• ChemBase编号: 840159
• 分子式: C22H33N3O4
• 平均质量: 403.51512
• 单一同位素质量: 403.24710655
• SMILES: C1(C(=O)N(CCOc2ccccc2)C)CN(C(=O)CC1)CCCN1CCOCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCCN1CCOCC1)N(CCOc1ccccc1)C
• InChI: InChI=1S/C22H33N3O4/c1-23(12-17-29-20-6-3-2-4-7-20)22(27)19-8-9-21(26)25(18-19)11-5-10-24-13-15-28-16-14-24/h2-4,6-7,19H,5,8-18H2,1H3
• InChIKey: PHNYUDIMQYLTIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-1-[3-(morpholin-4-yl)propyl]-6-oxo-N-(2-phenoxyethyl)piperidine-3-carboxamide
• IUPAC传统名: N-methyl-1-[3-(morpholin-4-yl)propyl]-6-oxo-N-(2-phenoxyethyl)piperidine-3-carboxamide
• 别名: N-methyl-1-[3-(4-morpholinyl)propyl]-6-oxo-N-(2-phenoxyethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.8022812
• LogD (pH = 7.4): 0.4924109
• Log P: 0.6118503
• 摩尔折射率: 111.9683 cm^3
• 极化性: 43.659447 Å^3
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.07
• LOG S: -0.25
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 9