N-benzyl-1-{[4-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]methyl}piperidine-4-carboxamide

• ChemBase编号: 795640
• 分子式: C21H24N2O2S
• 平均质量: 368.49246
• 单一同位素质量: 368.15584902
• SMILES: c1(scc(C#CCO)c1)CN1CCC(C(=O)NCc2ccccc2)CC1
• Canonical SMILES: OCC#Cc1csc(c1)CN1CCC(CC1)C(=O)NCc1ccccc1
• InChI: InChI=1S/C21H24N2O2S/c24-12-4-7-18-13-20(26-16-18)15-23-10-8-19(9-11-23)21(25)22-14-17-5-2-1-3-6-17/h1-3,5-6,13,16,19,24H,8-12,14-15H2,(H,22,25)
• InChIKey: LDFLZHLZMURNSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-1-{[4-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]methyl}piperidine-4-carboxamide
• IUPAC传统名: N-benzyl-1-{[4-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]methyl}piperidine-4-carboxamide
• 别名: N-benzyl-1-{[4-(3-hydroxyprop-1-yn-1-yl)-2-thienyl]methyl}piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.0698185
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.14629005
• LogD (pH = 7.4): 1.6007385
• Log P: 2.7483354
• 摩尔折射率: 103.6518 cm^3
• 极化性: 40.34039 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.35
• LOG S: -3.89
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 7