N-cyclopropyl-1-[1-({4-[(dimethylamino)methyl]thiophen-2-yl}methyl)piperidin-4-yl]piperidine-4-carboxamide

• ChemBase编号: 825570
• 分子式: C22H36N4OS
• 平均质量: 404.61244
• 单一同位素质量: 404.26098279
• SMILES: C(=O)(NC1CC1)C1CCN(C2CCN(Cc3scc(c3)CN(C)C)CC2)CC1
• Canonical SMILES: CN(Cc1csc(c1)CN1CCC(CC1)N1CCC(CC1)C(=O)NC1CC1)C
• InChI: InChI=1S/C22H36N4OS/c1-24(2)14-17-13-21(28-16-17)15-25-9-7-20(8-10-25)26-11-5-18(6-12-26)22(27)23-19-3-4-19/h13,16,18-20H,3-12,14-15H2,1-2H3,(H,23,27)
• InChIKey: QWEPOIFXKMSZRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-[1-({4-[(dimethylamino)methyl]thiophen-2-yl}methyl)piperidin-4-yl]piperidine-4-carboxamide
• IUPAC传统名: N-cyclopropyl-1-[1-({4-[(dimethylamino)methyl]thiophen-2-yl}methyl)piperidin-4-yl]piperidine-4-carboxamide
• 别名: N-cyclopropyl-1'-({4-[(dimethylamino)methyl]-2-thienyl}methyl)-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.848406
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -5.513695
• LogD (pH = 7.4): -1.6583786
• Log P: 1.7511355
• 摩尔折射率: 117.7964 cm^3
• 极化性: 45.72374 Å^3
• 极化表面积: 38.82 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: 4
• 质子供体: 1
• Log P: 0.57
• LOG S: -1.67
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 6