N-[(1-benzylpiperidin-4-yl)methyl]-1-cyclopropyl-1H-pyrrole-2-carboxamide

• ChemBase编号: 426784
• 分子式: C21H27N3O
• 平均质量: 337.45858
• 单一同位素质量: 337.2154125
• SMILES: n1(c(C(=O)NCC2CCN(Cc3ccccc3)CC2)ccc1)C1CC1
• Canonical SMILES: O=C(c1cccn1C1CC1)NCC1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C21H27N3O/c25-21(20-7-4-12-24(20)19-8-9-19)22-15-17-10-13-23(14-11-17)16-18-5-2-1-3-6-18/h1-7,12,17,19H,8-11,13-16H2,(H,22,25)
• InChIKey: YKBGDDJWMUQGNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-benzylpiperidin-4-yl)methyl]-1-cyclopropyl-1H-pyrrole-2-carboxamide
• IUPAC传统名: N-[(1-benzylpiperidin-4-yl)methyl]-1-cyclopropylpyrrole-2-carboxamide
• 别名: N-[(1-benzylpiperidin-4-yl)methyl]-1-cyclopropyl-1H-pyrrole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.724487
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.29952708
• LogD (pH = 7.4): 1.2443714
• Log P: 2.948568
• 摩尔折射率: 101.659 cm^3
• 极化性: 38.87736 Å^3
• 极化表面积: 37.27 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.04
• LOG S: -3.4
• 极化表面积: 37.27 Å^2
• 可自由旋转的化学键: 6