ethyl({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)(1,2-oxazol-3-ylmethyl)amine

• ChemBase编号: 649670
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: n1c(cco1)CN(CC1CN(CCc2cc(OC)ccc2)CCC1)CC
• Canonical SMILES: CCN(Cc1nocc1)CC1CCCN(C1)CCc1cccc(c1)OC
• InChI: InChI=1S/C21H31N3O2/c1-3-23(17-20-10-13-26-22-20)15-19-7-5-11-24(16-19)12-9-18-6-4-8-21(14-18)25-2/h4,6,8,10,13-14,19H,3,5,7,9,11-12,15-17H2,1-2H3
• InChIKey: TYIBBCZMIAJOQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)(1,2-oxazol-3-ylmethyl)amine
• IUPAC传统名: ethyl({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)(1,2-oxazol-3-ylmethyl)amine
• 别名: N-(3-isoxazolylmethyl)-N-({1-[2-(3-methoxyphenyl)ethyl]-3-piperidinyl}methyl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.225352
• LogD (pH = 7.4): 1.0916911
• Log P: 3.1018944
• 摩尔折射率: 106.2702 cm^3
• 极化性: 40.92685 Å^3
• 极化表面积: 41.74 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: 3.01
• LOG S: -1.68
• 极化表面积: 41.74 Å^2
• 可自由旋转的化学键: 7