N3-[(3-phenylphenyl)methyl]piperidine-1,3-dicarboxamide

• ChemBase编号: 725054
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: N1(C(=O)N)CC(C(=O)NCc2cc(c3ccccc3)ccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)N)NCc1cccc(c1)c1ccccc1
• InChI: InChI=1S/C20H23N3O2/c21-20(25)23-11-5-10-18(14-23)19(24)22-13-15-6-4-9-17(12-15)16-7-2-1-3-8-16/h1-4,6-9,12,18H,5,10-11,13-14H2,(H2,21,25)(H,22,24)
• InChIKey: VIZAOWXYJMFRDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-[(3-phenylphenyl)methyl]piperidine-1,3-dicarboxamide
• IUPAC传统名: N3-[(3-phenylphenyl)methyl]piperidine-1,3-dicarboxamide
• 别名: N~3~-(3-biphenylylmethyl)-1,3-piperidinedicarboxamide

理论计算性质

JChem

• Acid pKa: 15.513381
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.1009681
• LogD (pH = 7.4): 2.1009684
• Log P: 2.1009684
• 摩尔折射率: 97.6316 cm^3
• 极化性: 38.83837 Å^3
• 极化表面积: 75.43 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: 2
• Log P: 1.3
• LOG S: -2.77
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 4