4-(4-methylphenoxy)-N-[1-(pyridin-3-yl)ethyl]piperidine-4-carboxamide

• ChemBase编号: 359897
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: C(=O)(C1(Oc2ccc(cc2)C)CCNCC1)NC(c1cnccc1)C
• Canonical SMILES: Cc1ccc(cc1)OC1(CCNCC1)C(=O)NC(c1cccnc1)C
• InChI: InChI=1S/C20H25N3O2/c1-15-5-7-18(8-6-15)25-20(9-12-21-13-10-20)19(24)23-16(2)17-4-3-11-22-14-17/h3-8,11,14,16,21H,9-10,12-13H2,1-2H3,(H,23,24)
• InChIKey: MWGKRQMLBPFHDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methylphenoxy)-N-[1-(pyridin-3-yl)ethyl]piperidine-4-carboxamide
• IUPAC传统名: 4-(4-methylphenoxy)-N-[1-(pyridin-3-yl)ethyl]piperidine-4-carboxamide
• 别名: 4-(4-methylphenoxy)-N-(1-pyridin-3-ylethyl)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.364534
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2372434
• LogD (pH = 7.4): -0.15835418
• Log P: 2.0189939
• 摩尔折射率: 97.4366 cm^3
• 极化性: 38.200287 Å^3
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.53
• LOG S: -1.68
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 5