5-(oxolan-2-yl)-N-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]thiophene-2-carboxamide

• ChemBase编号: 705025
• 分子式: C19H27N3O3S
• 平均质量: 377.50098
• 单一同位素质量: 377.17731274
• SMILES: C(=O)(N1CCC(NC(=O)c2sc(cc2)C2OCCC2)CC1)N1CCCC1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCO1)NC1CCN(CC1)C(=O)N1CCCC1
• InChI: InChI=1S/C19H27N3O3S/c23-18(17-6-5-16(26-17)15-4-3-13-25-15)20-14-7-11-22(12-8-14)19(24)21-9-1-2-10-21/h5-6,14-15H,1-4,7-13H2,(H,20,23)
• InChIKey: JDLBZVNNKCJTKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(oxolan-2-yl)-N-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]thiophene-2-carboxamide
• IUPAC传统名: 5-(oxolan-2-yl)-N-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]thiophene-2-carboxamide
• 别名: N-[1-(1-pyrrolidinylcarbonyl)-4-piperidinyl]-5-(tetrahydro-2-furanyl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.999128
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2075285
• LogD (pH = 7.4): 1.2075287
• Log P: 1.2075288
• 摩尔折射率: 101.2188 cm^3
• 极化性: 38.52226 Å^3
• 极化表面积: 61.88 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: 1.56
• LOG S: -3.28
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3