N-cyclopropyl-3-[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]propanamide

• ChemBase编号: 775000
• 分子式: C17H24N2O2S
• 平均质量: 320.44966
• 单一同位素质量: 320.15584902
• SMILES: C(=O)(c1c(ccs1)C)N1CCC(CC1)CCC(=O)NC1CC1
• Canonical SMILES: O=C(NC1CC1)CCC1CCN(CC1)C(=O)c1sccc1C
• InChI: InChI=1S/C17H24N2O2S/c1-12-8-11-22-16(12)17(21)19-9-6-13(7-10-19)2-5-15(20)18-14-3-4-14/h8,11,13-14H,2-7,9-10H2,1H3,(H,18,20)
• InChIKey: IKLNCDHLPIGLPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]propanamide
• IUPAC传统名: N-cyclopropyl-3-[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]propanamide
• 别名: N-cyclopropyl-3-{1-[(3-methyl-2-thienyl)carbonyl]-4-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.468169
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.2861197
• LogD (pH = 7.4): 2.2861197
• Log P: 2.2861197
• 摩尔折射率: 88.349 cm^3
• 极化性: 33.61819 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.18
• LOG S: -4.38
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5