1-(2-methoxyethyl)-N-[(3-phenylphenyl)methyl]piperidine-3-carboxamide

• ChemBase编号: 720616
• 分子式: C22H28N2O2
• 平均质量: 352.46992
• 单一同位素质量: 352.21507815
• SMILES: C1(C(=O)NCc2cc(c3ccccc3)ccc2)CN(CCC1)CCOC
• Canonical SMILES: COCCN1CCCC(C1)C(=O)NCc1cccc(c1)c1ccccc1
• InChI: InChI=1S/C22H28N2O2/c1-26-14-13-24-12-6-11-21(17-24)22(25)23-16-18-7-5-10-20(15-18)19-8-3-2-4-9-19/h2-5,7-10,15,21H,6,11-14,16-17H2,1H3,(H,23,25)
• InChIKey: QLOKPMVLIPKEQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-N-[(3-phenylphenyl)methyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(2-methoxyethyl)-N-[(3-phenylphenyl)methyl]piperidine-3-carboxamide
• 别名: N-(biphenyl-3-ylmethyl)-1-(2-methoxyethyl)piperidine-3-carboxamide

理论计算性质

JChem

• LogD (pH = 7.4): 1.4724135
• Log P: 3.160644
• 摩尔折射率: 105.7272 cm^3
• 极化性: 42.440086 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.913826
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.08006207

Provided by Chembridge

• Log P: 2.88
• LOG S: -4.23
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 1