3-(dimethyl-1,2-oxazol-4-yl)-N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N-methylpropanamide

• ChemBase编号: 508567
• 分子式: C24H35N3O3
• 平均质量: 413.553
• 单一同位素质量: 413.267842
• SMILES: c1(c(onc1C)C)CCC(=O)N(CC1CCN(CCc2c(OC)cccc2)CC1)C
• Canonical SMILES: COc1ccccc1CCN1CCC(CC1)CN(C(=O)CCc1c(C)noc1C)C
• InChI: InChI=1S/C24H35N3O3/c1-18-22(19(2)30-25-18)9-10-24(28)26(3)17-20-11-14-27(15-12-20)16-13-21-7-5-6-8-23(21)29-4/h5-8,20H,9-17H2,1-4H3
• InChIKey: CBZRUVJOLVJHCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(dimethyl-1,2-oxazol-4-yl)-N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N-methylpropanamide
• IUPAC传统名: 3-(dimethyl-1,2-oxazol-4-yl)-N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N-methylpropanamide
• 别名: 3-(3,5-dimethyl-4-isoxazolyl)-N-({1-[2-(2-methoxyphenyl)ethyl]-4-piperidinyl}methyl)-N-methylpropanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.37752256
• LogD (pH = 7.4): 1.2835909
• Log P: 2.7343192
• 摩尔折射率: 120.8653 cm^3
• 极化性: 45.974438 Å^3
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.17
• LOG S: -3.87
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 8