N-{[1-(1H-imidazol-4-ylmethyl)piperidin-3-yl]methyl}-2,3-dihydro-1-benzofuran-7-carboxamide

• ChemBase编号: 359006
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c1(c2OCCc2ccc1)C(=O)NCC1CN(Cc2nc[nH]c2)CCC1
• Canonical SMILES: O=C(c1cccc2c1OCC2)NCC1CCCN(C1)Cc1c[nH]cn1
• InChI: InChI=1S/C19H24N4O2/c24-19(17-5-1-4-15-6-8-25-18(15)17)21-9-14-3-2-7-23(11-14)12-16-10-20-13-22-16/h1,4-5,10,13-14H,2-3,6-9,11-12H2,(H,20,22)(H,21,24)
• InChIKey: XKRWLKVNCACWGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(1H-imidazol-4-ylmethyl)piperidin-3-yl]methyl}-2,3-dihydro-1-benzofuran-7-carboxamide
• IUPAC传统名: N-{[1-(1H-imidazol-4-ylmethyl)piperidin-3-yl]methyl}-2,3-dihydro-1-benzofuran-7-carboxamide
• 别名: N-{[1-(1H-imidazol-4-ylmethyl)piperidin-3-yl]methyl}-2,3-dihydro-1-benzofuran-7-carboxamide

理论计算性质

JChem

• Acid pKa: 12.886074
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.710865
• LogD (pH = 7.4): 0.7808561
• Log P: 1.1462181
• 摩尔折射率: 97.0214 cm^3
• 极化性: 36.811844 Å^3
• 极化表面积: 70.25 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: 2
• Log P: 0.56
• LOG S: -2.16
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 5