N-[(3-phenylphenyl)methyl]-2-(pyrrolidin-3-yl)acetamide

• ChemBase编号: 711721
• 分子式: C19H22N2O
• 平均质量: 294.39078
• 单一同位素质量: 294.17321333
• SMILES: C(=O)(NCc1cc(c2ccccc2)ccc1)CC1CNCC1
• Canonical SMILES: O=C(CC1CNCC1)NCc1cccc(c1)c1ccccc1
• InChI: InChI=1S/C19H22N2O/c22-19(12-16-9-10-20-13-16)21-14-15-5-4-8-18(11-15)17-6-2-1-3-7-17/h1-8,11,16,20H,9-10,12-14H2,(H,21,22)
• InChIKey: LHWWGMZNVBLZPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-phenylphenyl)methyl]-2-(pyrrolidin-3-yl)acetamide
• IUPAC传统名: N-[(3-phenylphenyl)methyl]-2-(pyrrolidin-3-yl)acetamide
• 别名: N-(biphenyl-3-ylmethyl)-2-pyrrolidin-3-ylacetamide

理论计算性质

JChem

• Acid pKa: 16.033953
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -0.75005573
• LogD (pH = 7.4): -0.6576394
• Log P: 2.4906507
• 摩尔折射率: 89.4401 cm^3
• 极化性: 36.25517 Å^3
• 极化表面积: 41.13 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: 2
• 质子供体: 2
• Log P: 2.54
• LOG S: -3.52
• 极化表面积: 41.13 Å^2
• 可自由旋转的化学键: 5