4-[2-(4-cyclopentylphenyl)pyridine-4-carbonyl]morpholine

• ChemBase编号: 546255
• 分子式: C21H24N2O2
• 平均质量: 336.42746
• 单一同位素质量: 336.18377802
• SMILES: C(=O)(N1CCOCC1)c1cc(ncc1)c1ccc(cc1)C1CCCC1
• Canonical SMILES: O=C(c1ccnc(c1)c1ccc(cc1)C1CCCC1)N1CCOCC1
• InChI: InChI=1S/C21H24N2O2/c24-21(23-11-13-25-14-12-23)19-9-10-22-20(15-19)18-7-5-17(6-8-18)16-3-1-2-4-16/h5-10,15-16H,1-4,11-14H2
• InChIKey: NHBSHMQPNDCXAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(4-cyclopentylphenyl)pyridine-4-carbonyl]morpholine
• IUPAC传统名: 4-[2-(4-cyclopentylphenyl)pyridine-4-carbonyl]morpholine
• 别名: 4-[2-(4-cyclopentylphenyl)isonicotinoyl]morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5377655
• LogD (pH = 7.4): 3.5385516
• Log P: 3.5385616
• 摩尔折射率: 98.2022 cm^3
• 极化性: 38.957882 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.49
• LOG S: -3.78
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 3