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

• ChemBase编号: 527073
• 分子式: C18H26ClN3O3S
• 平均质量: 399.93534
• 单一同位素质量: 399.13834039
• SMILES: N1(C(=O)CCC(C(=O)NCc2sc(cc2)Cl)C1)CCCN1CCOCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCCN1CCOCC1)NCc1ccc(s1)Cl
• InChI: InChI=1S/C18H26ClN3O3S/c19-16-4-3-15(26-16)12-20-18(24)14-2-5-17(23)22(13-14)7-1-6-21-8-10-25-11-9-21/h3-4,14H,1-2,5-13H2,(H,20,24)
• InChIKey: YJRISIYZDBDQDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-chlorothiophen-2-yl)methyl]-1-[3-(morpholin-4-yl)propyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: N-[(5-chlorothiophen-2-yl)methyl]-1-[3-(morpholin-4-yl)propyl]-6-oxopiperidine-3-carboxamide
• 别名: N-[(5-chloro-2-thienyl)methyl]-1-[3-(4-morpholinyl)propyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.525652
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.2626116
• LogD (pH = 7.4): 1.0320803
• Log P: 1.1515198
• 摩尔折射率: 101.9866 cm^3
• 极化性: 39.94598 Å^3
• 极化表面积: 61.88 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: 4
• 质子供体: 1
• Log P: 1.65
• LOG S: -2.0
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7