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

• ChemBase编号: 339535
• 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)N(Cc2nc(cs2)C)C)C1)CCN1CCOCC1
• Canonical SMILES: O=C(N(Cc1scc(n1)C)C)C1CCC(=O)N(C1)CCN1CCOCC1
• InChI: InChI=1S/C18H28N4O3S/c1-14-13-26-16(19-14)12-20(2)18(24)15-3-4-17(23)22(11-15)6-5-21-7-9-25-10-8-21/h13,15H,3-12H2,1-2H3
• InChIKey: PHYLITDMSFUECU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.384358
• LogD (pH = 7.4): -0.5390062
• Log P: -0.5043565
• 摩尔折射率: 100.2902 cm^3
• 极化性: 38.8846 Å^3
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.02
• LOG S: 0.36
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 6