1-[3-(morpholin-4-yl)propyl]-6-oxo-N-[(2-phenyl-1,3-thiazol-5-yl)methyl]piperidine-3-carboxamide

• ChemBase编号: 732832
• 分子式: C23H30N4O3S
• 平均质量: 442.5743
• 单一同位素质量: 442.20386184
• SMILES: c1(ncc(s1)CNC(=O)C1CN(C(=O)CC1)CCCN1CCOCC1)c1ccccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCCN1CCOCC1)NCc1cnc(s1)c1ccccc1
• InChI: InChI=1S/C23H30N4O3S/c28-21-8-7-19(17-27(21)10-4-9-26-11-13-30-14-12-26)22(29)24-15-20-16-25-23(31-20)18-5-2-1-3-6-18/h1-3,5-6,16,19H,4,7-15,17H2,(H,24,29)
• InChIKey: IHTXABKSHDXXNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(morpholin-4-yl)propyl]-6-oxo-N-[(2-phenyl-1,3-thiazol-5-yl)methyl]piperidine-3-carboxamide
• IUPAC传统名: 1-[3-(morpholin-4-yl)propyl]-6-oxo-N-[(2-phenyl-1,3-thiazol-5-yl)methyl]piperidine-3-carboxamide
• 别名: 1-[3-(4-morpholinyl)propyl]-6-oxo-N-[(2-phenyl-1,3-thiazol-5-yl)methyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.263924
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.12975945
• LogD (pH = 7.4): 1.1651579
• Log P: 1.2846003
• 摩尔折射率: 131.2261 cm^3
• 极化性: 47.34757 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.69
• LOG S: -2.58
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 8