1-(carbamoylmethyl)-N-[(3-phenylphenyl)methyl]piperidine-3-carboxamide

• ChemBase编号: 731770
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: C1(C(=O)NCc2cc(c3ccccc3)ccc2)CN(CC(=O)N)CCC1
• Canonical SMILES: NC(=O)CN1CCCC(C1)C(=O)NCc1cccc(c1)c1ccccc1
• InChI: InChI=1S/C21H25N3O2/c22-20(25)15-24-11-5-10-19(14-24)21(26)23-13-16-6-4-9-18(12-16)17-7-2-1-3-8-17/h1-4,6-9,12,19H,5,10-11,13-15H2,(H2,22,25)(H,23,26)
• InChIKey: IWWQBXCWMATZGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(carbamoylmethyl)-N-[(3-phenylphenyl)methyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(carbamoylmethyl)-N-[(3-phenylphenyl)methyl]piperidine-3-carboxamide
• 别名: 1-(2-amino-2-oxoethyl)-N-(3-biphenylylmethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.573792
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.23150223
• LogD (pH = 7.4): 1.4510806
• Log P: 1.8786602
• 摩尔折射率: 102.5905 cm^3
• 极化性: 41.0845 Å^3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.0
• LOG S: -3.47
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 6