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

• ChemBase编号: 575973
• 分子式: C20H32N4O3S
• 平均质量: 408.55808
• 单一同位素质量: 408.2195119
• SMILES: n1c(sc(c1C)C)CCNC(=O)C1CN(C(=O)CC1)CCCN1CCOCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCCN1CCOCC1)NCCc1sc(c(n1)C)C
• InChI: InChI=1S/C20H32N4O3S/c1-15-16(2)28-18(22-15)6-7-21-20(26)17-4-5-19(25)24(14-17)9-3-8-23-10-12-27-13-11-23/h17H,3-14H2,1-2H3,(H,21,26)
• InChIKey: NRCMXTKAAJPFIF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.482123
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2005001
• LogD (pH = 7.4): 0.09534655
• Log P: 0.21480073
• 摩尔折射率: 110.0146 cm^3
• 极化性: 42.47213 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: 0.72
• LOG S: -2.05
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 8