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

• ChemBase编号: 632342
• 分子式: C24H29N3O3S
• 平均质量: 439.57036
• 单一同位素质量: 439.1929628
• SMILES: N1(C(=O)Cc2cscc2)CC(COc2ccc(CN(Cc3nocc3)C)cc2)CCC1
• Canonical SMILES: CN(Cc1ccon1)Cc1ccc(cc1)OCC1CCCN(C1)C(=O)Cc1ccsc1
• InChI: InChI=1S/C24H29N3O3S/c1-26(16-22-8-11-30-25-22)14-19-4-6-23(7-5-19)29-17-21-3-2-10-27(15-21)24(28)13-20-9-12-31-18-20/h4-9,11-12,18,21H,2-3,10,13-17H2,1H3
• InChIKey: ZTZTWNVRRMKDIR-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-(thiophen-3-yl)ethan-1-one
• IUPAC传统名: 1-[3-(4-{[methyl(1,2-oxazol-3-ylmethyl)amino]methyl}phenoxymethyl)piperidin-1-yl]-2-(thiophen-3-yl)ethanone
• 别名: (3-isoxazolylmethyl)methyl(4-{[1-(3-thienylacetyl)-3-piperidinyl]methoxy}benzyl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0723562
• LogD (pH = 7.4): 3.2188811
• Log P: 3.2981014
• 摩尔折射率: 122.8655 cm^3
• 极化性: 47.086956 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: 1.94
• LOG S: -3.65
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 9