[(4-{1-[4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]piperidin-2-yl}phenyl)methyl]dimethylamine

• ChemBase编号: 456461
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: c1(C(=O)N2C(c3ccc(CN(C)C)cc3)CCCC2)c(c(on1)C)COC
• Canonical SMILES: COCc1c(C)onc1C(=O)N1CCCCC1c1ccc(cc1)CN(C)C
• InChI: InChI=1S/C21H29N3O3/c1-15-18(14-26-4)20(22-27-15)21(25)24-12-6-5-7-19(24)17-10-8-16(9-11-17)13-23(2)3/h8-11,19H,5-7,12-14H2,1-4H3
• InChIKey: CTSYFBYRECSWBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-{1-[4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]piperidin-2-yl}phenyl)methyl]dimethylamine
• IUPAC传统名: [(4-{1-[4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]piperidin-2-yl}phenyl)methyl]dimethylamine
• 别名: 1-[4-(1-{[4-(methoxymethyl)-5-methyl-3-isoxazolyl]carbonyl}-2-piperidinyl)phenyl]-N,N-dimethylmethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.48397052
• LogD (pH = 7.4): 1.146288
• Log P: 2.672975
• 摩尔折射率: 107.6841 cm^3
• 极化性: 40.407967 Å^3
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.83
• LOG S: -2.62
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 6