N-[(3-hydroxypyrrolidin-3-yl)methyl]-4-(piperidin-1-yl)benzamide

• ChemBase编号: 616955
• 分子式: C17H25N3O2
• 平均质量: 303.3993
• 单一同位素质量: 303.19467706
• SMILES: C(=O)(NCC1(CCNC1)O)c1ccc(N2CCCCC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)N1CCCCC1)NCC1(O)CNCC1
• InChI: InChI=1S/C17H25N3O2/c21-16(19-13-17(22)8-9-18-12-17)14-4-6-15(7-5-14)20-10-2-1-3-11-20/h4-7,18,22H,1-3,8-13H2,(H,19,21)
• InChIKey: BMTAIEMJCRDOBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-hydroxypyrrolidin-3-yl)methyl]-4-(piperidin-1-yl)benzamide
• IUPAC传统名: N-[(3-hydroxypyrrolidin-3-yl)methyl]-4-(piperidin-1-yl)benzamide
• 别名: N-[(3-hydroxypyrrolidin-3-yl)methyl]-4-piperidin-1-ylbenzamide

理论计算性质

JChem

• Acid pKa: 13.994762
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.4254687
• LogD (pH = 7.4): -2.0031428
• Log P: 0.82343733
• 摩尔折射率: 88.0766 cm^3
• 极化性: 33.402607 Å^3
• 极化表面积: 64.6 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: 3
• 质子供体: 3
• Log P: 0.92
• LOG S: -2.2
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 4