N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1-[3-(morpholin-4-yl)propyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 773488
• 分子式: C20H32N4O3S
• 平均质量: 408.55808
• 单一同位素质量: 408.2195119
• SMILES: C1(C(=O)N(CCc2c(ncs2)C)C)CN(C(=O)CC1)CCCN1CCOCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCCN1CCOCC1)N(CCc1scnc1C)C
• InChI: InChI=1S/C20H32N4O3S/c1-16-18(28-15-21-16)6-9-22(2)20(26)17-4-5-19(25)24(14-17)8-3-7-23-10-12-27-13-11-23/h15,17H,3-14H2,1-2H3
• InChIKey: MCYLRISGLBZYDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1-[3-(morpholin-4-yl)propyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1-[3-(morpholin-4-yl)propyl]-6-oxopiperidine-3-carboxamide
• 别名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1-[3-(4-morpholinyl)propyl]-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): -1.510922
• LogD (pH = 7.4): -0.21590614
• Log P: -0.09646258
• 摩尔折射率: 110.4781 cm^3
• 极化性: 42.549503 Å^3
• 极化表面积: 65.98 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: 0
• Log P: 0.6
• LOG S: -0.33
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 8