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

• ChemBase编号: 647198
• 分子式: C19H29N3O2S
• 平均质量: 363.51746
• 单一同位素质量: 363.19804818
• SMILES: c1(sc2c(c1)CN(C(=O)CCC1CN(CCC1)C)CC2)C(=O)N(C)C
• Canonical SMILES: CN1CCCC(C1)CCC(=O)N1CCc2c(C1)cc(s2)C(=O)N(C)C
• InChI: InChI=1S/C19H29N3O2S/c1-20(2)19(24)17-11-15-13-22(10-8-16(15)25-17)18(23)7-6-14-5-4-9-21(3)12-14/h11,14H,4-10,12-13H2,1-3H3
• InChIKey: FVLYHVSMUVNKJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-[3-(1-methylpiperidin-3-yl)propanoyl]-4H,5H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide
• IUPAC传统名: N,N-dimethyl-5-[3-(1-methylpiperidin-3-yl)propanoyl]-4H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide
• 别名: N,N-dimethyl-5-[3-(1-methyl-3-piperidinyl)propanoyl]-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): -1.5211922
• LogD (pH = 7.4): 0.027871588
• Log P: 1.7224884
• 摩尔折射率: 102.6631 cm^3
• 极化性: 38.8981 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.38
• LOG S: -3.03
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4