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

• ChemBase编号: 379615
• 分子式: C20H29N3O2S
• 平均质量: 375.52816
• 单一同位素质量: 375.19804818
• SMILES: c12c(sc(c1)C(=O)NC)CCN(C(=O)C1CN(C3CCCC3)CCC1)C2
• Canonical SMILES: CNC(=O)c1sc2c(c1)CN(CC2)C(=O)C1CCCN(C1)C1CCCC1
• InChI: InChI=1S/C20H29N3O2S/c1-21-19(24)18-11-15-13-23(10-8-17(15)26-18)20(25)14-5-4-9-22(12-14)16-6-2-3-7-16/h11,14,16H,2-10,12-13H2,1H3,(H,21,24)
• InChIKey: AOSUPTHAPKWPHI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.78465
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1626687
• LogD (pH = 7.4): -0.2620523
• Log P: 2.2982976
• 摩尔折射率: 104.9265 cm^3
• 极化性: 40.013245 Å^3
• 极化表面积: 52.65 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: 1
• Log P: 2.24
• LOG S: -3.85
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3