2-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}benzamide

• ChemBase编号: 565201
• 分子式: C19H22N2O
• 平均质量: 294.39078
• 单一同位素质量: 294.17321333
• SMILES: c1(c(c2cc(C(N3CCCC3)C)ccc2)cccc1)C(=O)N
• Canonical SMILES: CC(c1cccc(c1)c1ccccc1C(=O)N)N1CCCC1
• InChI: InChI=1S/C19H22N2O/c1-14(21-11-4-5-12-21)15-7-6-8-16(13-15)17-9-2-3-10-18(17)19(20)22/h2-3,6-10,13-14H,4-5,11-12H2,1H3,(H2,20,22)
• InChIKey: GCKOOXVSCIRDLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}benzamide
• IUPAC传统名: 2-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}benzamide
• 别名: 3'-(1-pyrrolidin-1-ylethyl)biphenyl-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.041102
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.19426182
• LogD (pH = 7.4): 0.9185631
• Log P: 3.2348807
• 摩尔折射率: 90.7751 cm^3
• 极化性: 36.029137 Å^3
• 极化表面积: 46.33 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: 2
• 质子供体: 1
• Log P: 2.86
• LOG S: -3.79
• 极化表面积: 46.33 Å^2
• 可自由旋转的化学键: 4