methyl 6-[(4-phenylpiperidin-1-yl)methyl]-3-propanamidothieno[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 362250
• 分子式: C24H27N3O3S
• 平均质量: 437.55448
• 单一同位素质量: 437.17731274
• SMILES: c1(c(c2c(s1)nc(CN1CCC(CC1)c1ccccc1)cc2)NC(=O)CC)C(=O)OC
• Canonical SMILES: COC(=O)c1sc2c(c1NC(=O)CC)ccc(n2)CN1CCC(CC1)c1ccccc1
• InChI: InChI=1S/C24H27N3O3S/c1-3-20(28)26-21-19-10-9-18(25-23(19)31-22(21)24(29)30-2)15-27-13-11-17(12-14-27)16-7-5-4-6-8-16/h4-10,17H,3,11-15H2,1-2H3,(H,26,28)
• InChIKey: CKXQKGONZNFDIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-[(4-phenylpiperidin-1-yl)methyl]-3-propanamidothieno[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 6-[(4-phenylpiperidin-1-yl)methyl]-3-propanamidothieno[2,3-b]pyridine-2-carboxylate
• 别名: methyl 6-[(4-phenyl-1-piperidinyl)methyl]-3-(propionylamino)thieno[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.274815
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9821215
• LogD (pH = 7.4): 4.637142
• Log P: 5.0172806
• 摩尔折射率: 123.2992 cm^3
• 极化性: 47.46618 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.55
• LOG S: -5.43
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5