N-cyclohexyl-1-[3-(morpholin-4-yl)propyl]-6-oxo-N-(prop-2-yn-1-yl)piperidine-3-carboxamide

• ChemBase编号: 355688
• 分子式: C22H35N3O3
• 平均质量: 389.5316
• 单一同位素质量: 389.267842
• SMILES: C(=O)(C1CN(C(=O)CC1)CCCN1CCOCC1)N(C1CCCCC1)CC#C
• Canonical SMILES: C#CCN(C(=O)C1CCC(=O)N(C1)CCCN1CCOCC1)C1CCCCC1
• InChI: InChI=1S/C22H35N3O3/c1-2-11-25(20-7-4-3-5-8-20)22(27)19-9-10-21(26)24(18-19)13-6-12-23-14-16-28-17-15-23/h1,19-20H,3-18H2
• InChIKey: PNHDKNZHUTYUAP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.4189776
• LogD (pH = 7.4): 0.8757149
• Log P: 0.9951543
• 摩尔折射率: 110.0105 cm^3
• 极化性: 42.608406 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.57
• LOG S: -1.08
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 8