N-[(3S)-1-benzylpiperidin-3-yl]-1,5-dimethyl-1H-pyrrole-2-carboxamide

• ChemBase编号: 364389
• 分子式: C19H25N3O
• 平均质量: 311.4213
• 单一同位素质量: 311.19976244
• SMILES: c1(n(c(cc1)C)C)C(=O)N[C@@H]1CN(Cc2ccccc2)CCC1
• Canonical SMILES: Cc1ccc(n1C)C(=O)N[C@H]1CCCN(C1)Cc1ccccc1
• InChI: InChI=1S/C19H25N3O/c1-15-10-11-18(21(15)2)19(23)20-17-9-6-12-22(14-17)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,17H,6,9,12-14H2,1-2H3,(H,20,23)/t17-/m0/s1
• InChIKey: SGRMDNKXGRIDTK-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S)-1-benzylpiperidin-3-yl]-1,5-dimethyl-1H-pyrrole-2-carboxamide
• IUPAC传统名: N-[(3S)-1-benzylpiperidin-3-yl]-1,5-dimethylpyrrole-2-carboxamide
• 别名: N-[(3S)-1-benzylpiperidin-3-yl]-1,5-dimethyl-1H-pyrrole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 16.078556
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.1618789
• LogD (pH = 7.4): 1.9309945
• Log P: 2.679367
• 摩尔折射率: 94.5587 cm^3
• 极化性: 35.84351 Å^3
• 极化表面积: 37.27 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.2
• LOG S: -4.2
• 极化表面积: 37.27 Å^2
• 可自由旋转的化学键: 4