4-(4-methylphenoxy)-N-[3-(oxolan-3-yl)propyl]piperidine-4-carboxamide

• ChemBase编号: 745850
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: C1(C(=O)NCCCC2COCC2)(Oc2ccc(cc2)C)CCNCC1
• Canonical SMILES: Cc1ccc(cc1)OC1(CCNCC1)C(=O)NCCCC1COCC1
• InChI: InChI=1S/C20H30N2O3/c1-16-4-6-18(7-5-16)25-20(9-12-21-13-10-20)19(23)22-11-2-3-17-8-14-24-15-17/h4-7,17,21H,2-3,8-15H2,1H3,(H,22,23)
• InChIKey: NMPOVZPTRJCLDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methylphenoxy)-N-[3-(oxolan-3-yl)propyl]piperidine-4-carboxamide
• IUPAC传统名: 4-(4-methylphenoxy)-N-[3-(oxolan-3-yl)propyl]piperidine-4-carboxamide
• 别名: 4-(4-methylphenoxy)-N-[3-(tetrahydrofuran-3-yl)propyl]piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.307795
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2251865
• LogD (pH = 7.4): -0.21442339
• Log P: 1.9619735
• 摩尔折射率: 98.4566 cm^3
• 极化性: 38.677715 Å^3
• 极化表面积: 59.59 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: 4
• 质子供体: 2
• Log P: 1.71
• LOG S: -3.19
• 极化表面积: 59.59 Å^2
• 可自由旋转的化学键: 7