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

• ChemBase编号: 756296
• 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)CC1CCN(CC1)CC)CC2)C(=O)N(C)C
• Canonical SMILES: CCN1CCC(CC1)CC(=O)N1CCc2c(C1)cc(s2)C(=O)N(C)C
• InChI: InChI=1S/C19H29N3O2S/c1-4-21-8-5-14(6-9-21)11-18(23)22-10-7-16-15(13-22)12-17(25-16)19(24)20(2)3/h12,14H,4-11,13H2,1-3H3
• InChIKey: UXBQGUNGXDAGCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(1-ethylpiperidin-4-yl)acetyl]-N,N-dimethyl-4H,5H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide
• IUPAC传统名: 5-[2-(1-ethylpiperidin-4-yl)acetyl]-N,N-dimethyl-4H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide
• 别名: 5-[(1-ethyl-4-piperidinyl)acetyl]-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): -1.6676338
• LogD (pH = 7.4): -0.097378336
• Log P: 1.5567739
• 摩尔折射率: 102.8877 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: 1.55
• LOG S: -3.17
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4