4-{1-[5-(pyrrolidin-2-yl)thiophene-2-carbonyl]piperidin-4-yl}pyridine

• ChemBase编号: 378961
• 分子式: C19H23N3OS
• 平均质量: 341.47042
• 单一同位素质量: 341.15618337
• SMILES: c1(sc(cc1)C1NCCC1)C(=O)N1CCC(CC1)c1ccncc1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCN1)N1CCC(CC1)c1ccncc1
• InChI: InChI=1S/C19H23N3OS/c23-19(18-4-3-17(24-18)16-2-1-9-21-16)22-12-7-15(8-13-22)14-5-10-20-11-6-14/h3-6,10-11,15-16,21H,1-2,7-9,12-13H2
• InChIKey: HFIYEIQHWAXZSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[5-(pyrrolidin-2-yl)thiophene-2-carbonyl]piperidin-4-yl}pyridine
• IUPAC传统名: 4-{1-[5-(pyrrolidin-2-yl)thiophene-2-carbonyl]piperidin-4-yl}pyridine
• 别名: 4-(1-{[5-(2-pyrrolidinyl)-2-thienyl]carbonyl}-4-piperidinyl)pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.884526
• LogD (pH = 7.4): 0.3711457
• Log P: 2.393989
• 摩尔折射率: 96.6917 cm^3
• 极化性: 37.1634 Å^3
• 极化表面积: 45.23 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: 1.37
• LOG S: -1.56
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 3