({4-[2-(1-cyclohexanecarbonylpiperidin-2-yl)ethoxy]phenyl}methyl)(methyl)(thiophen-2-ylmethyl)amine

• ChemBase编号: 403262
• 分子式: C27H38N2O2S
• 平均质量: 454.66782
• 单一同位素质量: 454.26539947
• SMILES: N1(C(=O)C2CCCCC2)C(CCOc2ccc(CN(Cc3sccc3)C)cc2)CCCC1
• Canonical SMILES: CN(Cc1cccs1)Cc1ccc(cc1)OCCC1CCCCN1C(=O)C1CCCCC1
• InChI: InChI=1S/C27H38N2O2S/c1-28(21-26-11-7-19-32-26)20-22-12-14-25(15-13-22)31-18-16-24-10-5-6-17-29(24)27(30)23-8-3-2-4-9-23/h7,11-15,19,23-24H,2-6,8-10,16-18,20-21H2,1H3
• InChIKey: NHFIKGJTKVFBJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({4-[2-(1-cyclohexanecarbonylpiperidin-2-yl)ethoxy]phenyl}methyl)(methyl)(thiophen-2-ylmethyl)amine
• IUPAC传统名: ({4-[2-(1-cyclohexanecarbonylpiperidin-2-yl)ethoxy]phenyl}methyl)(methyl)(thiophen-2-ylmethyl)amine
• 别名: (4-{2-[1-(cyclohexylcarbonyl)-2-piperidinyl]ethoxy}benzyl)methyl(2-thienylmethyl)amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8823605
• LogD (pH = 7.4): 4.6401014
• Log P: 5.7234597
• 摩尔折射率: 132.7365 cm^3
• 极化性: 51.832333 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 5.38
• LOG S: -5.54
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 9