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

• ChemBase编号: 783419
• 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)C)CCC1)CC2)C(=O)N(C)C
• Canonical SMILES: O=C(N1CCc2c(C1)cc(s2)C(=O)N(C)C)C1CCCN(C1)C(=O)C
• InChI: InChI=1S/C18H25N3O3S/c1-12(22)20-7-4-5-13(10-20)17(23)21-8-6-15-14(11-21)9-16(25-15)18(24)19(2)3/h9,13H,4-8,10-11H2,1-3H3
• InChIKey: KVLUXCUKUXDPAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-acetylpiperidine-3-carbonyl)-N,N-dimethyl-4H,5H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide
• IUPAC传统名: 5-(1-acetylpiperidine-3-carbonyl)-N,N-dimethyl-4H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide
• 别名: 5-[(1-acetyl-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): 0.39416596
• LogD (pH = 7.4): 0.39416626
• Log P: 0.39416626
• 摩尔折射率: 97.6812 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: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.2
• LOG S: -3.33
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 2