dimethyl[(4-{1-[3-(propan-2-yl)-1,2-oxazole-5-carbonyl]piperidin-2-yl}phenyl)methyl]amine

• ChemBase编号: 795064
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: c1(C(=O)N2C(c3ccc(CN(C)C)cc3)CCCC2)cc(no1)C(C)C
• Canonical SMILES: CN(Cc1ccc(cc1)C1CCCCN1C(=O)c1onc(c1)C(C)C)C
• InChI: InChI=1S/C21H29N3O2/c1-15(2)18-13-20(26-22-18)21(25)24-12-6-5-7-19(24)17-10-8-16(9-11-17)14-23(3)4/h8-11,13,15,19H,5-7,12,14H2,1-4H3
• InChIKey: PKCZEVUPUJBHSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl[(4-{1-[3-(propan-2-yl)-1,2-oxazole-5-carbonyl]piperidin-2-yl}phenyl)methyl]amine
• IUPAC传统名: ({4-[1-(3-isopropyl-1,2-oxazole-5-carbonyl)piperidin-2-yl]phenyl}methyl)dimethylamine
• 别名: (4-{1-[(3-isopropyl-5-isoxazolyl)carbonyl]-2-piperidinyl}benzyl)dimethylamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.3497342
• LogD (pH = 7.4): 1.9799936
• Log P: 3.5066803
• 摩尔折射率: 105.0097 cm^3
• 极化性: 39.712166 Å^3
• 极化表面积: 49.58 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: 0
• Log P: 1.77
• LOG S: -3.3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 5