N-(1-benzothiophen-5-ylmethyl)-1-[2-(morpholin-4-yl)ethyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 580077
• 分子式: C21H27N3O3S
• 平均质量: 401.52238
• 单一同位素质量: 401.17731274
• SMILES: N1(C(=O)CCC(C(=O)NCc2cc3c(scc3)cc2)C1)CCN1CCOCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCN1CCOCC1)NCc1ccc2c(c1)ccs2
• InChI: InChI=1S/C21H27N3O3S/c25-20-4-2-18(15-24(20)7-6-23-8-10-27-11-9-23)21(26)22-14-16-1-3-19-17(13-16)5-12-28-19/h1,3,5,12-13,18H,2,4,6-11,14-15H2,(H,22,26)
• InChIKey: RGJMWKGKYIYGQC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.570281
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4048078
• LogD (pH = 7.4): 1.250015
• Log P: 1.2846628
• 摩尔折射率: 109.6067 cm^3
• 极化性: 43.60547 Å^3
• 极化表面积: 61.88 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: 4
• 质子供体: 1
• Log P: 2.02
• LOG S: -2.05
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6