3-({1-[(3-methylpyridin-2-yl)methyl]pyrrolidin-3-yl}methyl)benzamide

• ChemBase编号: 730396
• 分子式: C19H23N3O
• 平均质量: 309.40542
• 单一同位素质量: 309.18411237
• SMILES: N1(Cc2ncccc2C)CC(Cc2cc(C(=O)N)ccc2)CC1
• Canonical SMILES: Cc1cccnc1CN1CCC(C1)Cc1cccc(c1)C(=O)N
• InChI: InChI=1S/C19H23N3O/c1-14-4-3-8-21-18(14)13-22-9-7-16(12-22)10-15-5-2-6-17(11-15)19(20)23/h2-6,8,11,16H,7,9-10,12-13H2,1H3,(H2,20,23)
• InChIKey: UUXQKIKWGQWDCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({1-[(3-methylpyridin-2-yl)methyl]pyrrolidin-3-yl}methyl)benzamide
• IUPAC传统名: 3-({1-[(3-methylpyridin-2-yl)methyl]pyrrolidin-3-yl}methyl)benzamide
• 别名: 3-({1-[(3-methylpyridin-2-yl)methyl]pyrrolidin-3-yl}methyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.607195
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.4014621
• LogD (pH = 7.4): 1.3442986
• Log P: 2.4916468
• 摩尔折射率: 92.7498 cm^3
• 极化性: 35.394127 Å^3
• 极化表面积: 59.22 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: 3
• 质子供体: 1
• Log P: 1.71
• LOG S: -1.62
• 极化表面积: 59.22 Å^2
• 可自由旋转的化学键: 5