N-({1-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl}methyl)thiophene-2-carboxamide

• ChemBase编号: 530558
• 分子式: C19H21ClN2O3S
• 平均质量: 392.89964
• 单一同位素质量: 392.09614122
• SMILES: c1(c(cc2c(c1)OCO2)Cl)CN1CC(CNC(=O)c2sccc2)CCC1
• Canonical SMILES: Clc1cc2OCOc2cc1CN1CCCC(C1)CNC(=O)c1cccs1
• InChI: InChI=1S/C19H21ClN2O3S/c20-15-8-17-16(24-12-25-17)7-14(15)11-22-5-1-3-13(10-22)9-21-19(23)18-4-2-6-26-18/h2,4,6-8,13H,1,3,5,9-12H2,(H,21,23)
• InChIKey: NFZYYFDFOMITLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl}methyl)thiophene-2-carboxamide
• IUPAC传统名: N-({1-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl}methyl)thiophene-2-carboxamide
• 别名: N-({1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-piperidinyl}methyl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 14.156063
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5928216
• LogD (pH = 7.4): 3.1636362
• Log P: 3.4411583
• 摩尔折射率: 102.2776 cm^3
• 极化性: 39.491776 Å^3
• 极化表面积: 50.8 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: 4
• 质子供体: 1
• Log P: 3.51
• LOG S: -3.88
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5