1-{4-[3-({methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)phenoxy]piperidin-1-yl}-2-(thiophen-3-yl)ethan-1-one

• ChemBase编号: 607426
• 分子式: C23H28N4O3S
• 平均质量: 440.55842
• 单一同位素质量: 440.18821178
• SMILES: c1(nonc1C)CN(Cc1cc(OC2CCN(C(=O)Cc3cscc3)CC2)ccc1)C
• Canonical SMILES: CN(Cc1nonc1C)Cc1cccc(c1)OC1CCN(CC1)C(=O)Cc1cscc1
• InChI: InChI=1S/C23H28N4O3S/c1-17-22(25-30-24-17)15-26(2)14-18-4-3-5-21(12-18)29-20-6-9-27(10-7-20)23(28)13-19-8-11-31-16-19/h3-5,8,11-12,16,20H,6-7,9-10,13-15H2,1-2H3
• InChIKey: LPUYCBGBMCKCEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[3-({methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)phenoxy]piperidin-1-yl}-2-(thiophen-3-yl)ethan-1-one
• IUPAC传统名: 1-{4-[3-({methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)phenoxy]piperidin-1-yl}-2-(thiophen-3-yl)ethanone
• 别名: N-methyl-1-(4-methyl-1,2,5-oxadiazol-3-yl)-N-(3-{[1-(3-thienylacetyl)-4-piperidinyl]oxy}benzyl)methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1715964
• LogD (pH = 7.4): 2.107102
• Log P: 2.151614
• 摩尔折射率: 121.6664 cm^3
• 极化性: 46.156013 Å^3
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.81
• LOG S: -3.15
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 8