N-[(4-methyl-1,3-thiazol-2-yl)methyl]-1-[3-(morpholin-4-yl)propyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 397509
• 分子式: C18H28N4O3S
• 平均质量: 380.50492
• 单一同位素质量: 380.18821178
• SMILES: N1(C(=O)CCC(C(=O)NCc2nc(cs2)C)C1)CCCN1CCOCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCCN1CCOCC1)NCc1scc(n1)C
• InChI: InChI=1S/C18H28N4O3S/c1-14-13-26-16(20-14)11-19-18(24)15-3-4-17(23)22(12-15)6-2-5-21-7-9-25-10-8-21/h13,15H,2-12H2,1H3,(H,19,24)
• InChIKey: KYNLNIMBSYVCRF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.451326
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0823524
• LogD (pH = 7.4): -0.7875145
• Log P: -0.6680728
• 摩尔折射率: 100.2589 cm^3
• 极化性: 38.884598 Å^3
• 极化表面积: 74.77 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: 5
• 质子供体: 1
• Log P: 0.09
• LOG S: -1.17
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 7