N-[2-(3-phenylpropoxy)phenyl]piperidine-4-carboxamide

• ChemBase编号: 559401
• 分子式: C21H26N2O2
• 平均质量: 338.44334
• 单一同位素质量: 338.19942808
• SMILES: C(=O)(Nc1c(OCCCc2ccccc2)cccc1)C1CCNCC1
• Canonical SMILES: O=C(C1CCNCC1)Nc1ccccc1OCCCc1ccccc1
• InChI: InChI=1S/C21H26N2O2/c24-21(18-12-14-22-15-13-18)23-19-10-4-5-11-20(19)25-16-6-9-17-7-2-1-3-8-17/h1-5,7-8,10-11,18,22H,6,9,12-16H2,(H,23,24)
• InChIKey: XSDMJYUOIJOKRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-phenylpropoxy)phenyl]piperidine-4-carboxamide
• IUPAC传统名: N-[2-(3-phenylpropoxy)phenyl]piperidine-4-carboxamide
• 别名: N-[2-(3-phenylpropoxy)phenyl]piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.375735
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.38859862
• LogD (pH = 7.4): 0.9731048
• Log P: 3.6145658
• 摩尔折射率: 101.7844 cm^3
• 极化性: 39.105373 Å^3
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.73
• LOG S: -4.0
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 7