5-(1-ethyl-6-oxopiperidine-3-carbonyl)-N,N-dimethyl-4H,5H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide

• ChemBase编号: 717947
• 分子式: C18H25N3O3S
• 平均质量: 363.4744
• 单一同位素质量: 363.16166268
• SMILES: c1(sc2c(c1)CN(C(=O)C1CN(C(=O)CC1)CC)CC2)C(=O)N(C)C
• Canonical SMILES: CCN1CC(CCC1=O)C(=O)N1CCc2c(C1)cc(s2)C(=O)N(C)C
• InChI: InChI=1S/C18H25N3O3S/c1-4-20-10-12(5-6-16(20)22)17(23)21-8-7-14-13(11-21)9-15(25-14)18(24)19(2)3/h9,12H,4-8,10-11H2,1-3H3
• InChIKey: XVFVXQPBUONWBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-ethyl-6-oxopiperidine-3-carbonyl)-N,N-dimethyl-4H,5H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide
• IUPAC传统名: 5-(1-ethyl-6-oxopiperidine-3-carbonyl)-N,N-dimethyl-4H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide
• 别名: 5-[(1-ethyl-6-oxo-3-piperidinyl)carbonyl]-N,N-dimethyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridine-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.57217944
• LogD (pH = 7.4): 0.57217973
• Log P: 0.57217973
• 摩尔折射率: 97.7841 cm^3
• 极化性: 36.79294 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.29
• LOG S: -3.41
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 3