({3-[(1-cyclohexanecarbonylpiperidin-4-yl)oxy]phenyl}methyl)(methyl)(thiophen-3-ylmethyl)amine

• ChemBase编号: 337746
• 分子式: C25H34N2O2S
• 平均质量: 426.61466
• 单一同位素质量: 426.23409934
• SMILES: N1(C(=O)C2CCCCC2)CCC(Oc2cc(CN(Cc3cscc3)C)ccc2)CC1
• Canonical SMILES: CN(Cc1cscc1)Cc1cccc(c1)OC1CCN(CC1)C(=O)C1CCCCC1
• InChI: InChI=1S/C25H34N2O2S/c1-26(18-21-12-15-30-19-21)17-20-6-5-9-24(16-20)29-23-10-13-27(14-11-23)25(28)22-7-3-2-4-8-22/h5-6,9,12,15-16,19,22-23H,2-4,7-8,10-11,13-14,17-18H2,1H3
• InChIKey: XDQGSDFLDUCYBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({3-[(1-cyclohexanecarbonylpiperidin-4-yl)oxy]phenyl}methyl)(methyl)(thiophen-3-ylmethyl)amine
• IUPAC传统名: ({3-[(1-cyclohexanecarbonylpiperidin-4-yl)oxy]phenyl}methyl)(methyl)(thiophen-3-ylmethyl)amine
• 别名: (3-{[1-(cyclohexylcarbonyl)-4-piperidinyl]oxy}benzyl)methyl(3-thienylmethyl)amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0536892
• LogD (pH = 7.4): 3.8264544
• Log P: 4.629089
• 摩尔折射率: 123.7068 cm^3
• 极化性: 48.143333 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 3.6
• LOG S: -4.24
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7