1-[3-(4-{[methyl(1,2-oxazol-3-ylmethyl)amino]methyl}phenoxymethyl)piperidin-1-yl]-2-(1H-pyrazol-1-yl)ethan-1-one

• ChemBase编号: 403194
• 分子式: C23H29N5O3
• 平均质量: 423.50806
• 单一同位素质量: 423.22703981
• SMILES: C(=O)(N1CC(COc2ccc(CN(Cc3nocc3)C)cc2)CCC1)Cn1nccc1
• Canonical SMILES: CN(Cc1nocc1)Cc1ccc(cc1)OCC1CCCN(C1)C(=O)Cn1cccn1
• InChI: InChI=1S/C23H29N5O3/c1-26(16-21-9-13-31-25-21)14-19-5-7-22(8-6-19)30-18-20-4-2-11-27(15-20)23(29)17-28-12-3-10-24-28/h3,5-10,12-13,20H,2,4,11,14-18H2,1H3
• InChIKey: BPKVJHNPYXLIPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(4-{[methyl(1,2-oxazol-3-ylmethyl)amino]methyl}phenoxymethyl)piperidin-1-yl]-2-(1H-pyrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[3-(4-{[methyl(1,2-oxazol-3-ylmethyl)amino]methyl}phenoxymethyl)piperidin-1-yl]-2-(pyrazol-1-yl)ethanone
• 别名: (3-isoxazolylmethyl)methyl(4-{[1-(1H-pyrazol-1-ylacetyl)-3-piperidinyl]methoxy}benzyl)amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.5598971
• LogD (pH = 7.4): 1.7065328
• Log P: 1.7857546
• 摩尔折射率: 129.4401 cm^3
• 极化性: 45.251087 Å^3
• 极化表面积: 76.63 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: 7
• 质子供体: 0
• Log P: 1.39
• LOG S: -2.48
• 极化表面积: 76.63 Å^2
• 可自由旋转的化学键: 9