4-(3-{3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl}propoxy)benzamide

• ChemBase编号: 789873
• 分子式: C17H27N3O3
• 平均质量: 321.41458
• 单一同位素质量: 321.20524174
• SMILES: C1(CN(CC1)CCCOc1ccc(C(=O)N)cc1)(CN(C)C)O
• Canonical SMILES: CN(CC1(O)CCN(C1)CCCOc1ccc(cc1)C(=O)N)C
• InChI: InChI=1S/C17H27N3O3/c1-19(2)12-17(22)8-10-20(13-17)9-3-11-23-15-6-4-14(5-7-15)16(18)21/h4-7,22H,3,8-13H2,1-2H3,(H2,18,21)
• InChIKey: SOEHSPLFROKIGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-{3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl}propoxy)benzamide
• IUPAC传统名: 4-(3-{3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl}propoxy)benzamide
• 别名: 4-(3-{3-[(dimethylamino)methyl]-3-hydroxy-1-pyrrolidinyl}propoxy)benzamide

理论计算性质

JChem

• Acid pKa: 13.909254
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.131195
• LogD (pH = 7.4): -2.4457817
• Log P: -0.054667804
• 摩尔折射率: 91.2517 cm^3
• 极化性: 35.197758 Å^3
• 极化表面积: 79.03 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.5
• LOG S: -1.97
• 极化表面积: 79.03 Å^2
• 可自由旋转的化学键: 8