({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)(methyl)(1,2-oxazol-3-ylmethyl)amine

• ChemBase编号: 718327
• 分子式: C19H26ClN3O
• 平均质量: 347.88224
• 单一同位素质量: 347.17644015
• SMILES: n1c(cco1)CN(CC1CN(CCc2ccc(Cl)cc2)CCC1)C
• Canonical SMILES: CN(Cc1nocc1)CC1CCCN(C1)CCc1ccc(cc1)Cl
• InChI: InChI=1S/C19H26ClN3O/c1-22(15-19-9-12-24-21-19)13-17-3-2-10-23(14-17)11-8-16-4-6-18(20)7-5-16/h4-7,9,12,17H,2-3,8,10-11,13-15H2,1H3
• InChIKey: SEPUIXINVCFTII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)(methyl)(1,2-oxazol-3-ylmethyl)amine
• IUPAC传统名: ({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)(methyl)(1,2-oxazol-3-ylmethyl)amine
• 别名: ({1-[2-(4-chlorophenyl)ethyl]-3-piperidinyl}methyl)(3-isoxazolylmethyl)methylamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.6385385
• LogD (pH = 7.4): 1.3141124
• Log P: 3.5068026
• 摩尔折射率: 99.8632 cm^3
• 极化性: 38.421597 Å^3
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.27
• LOG S: -2.48
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 7