({4-[(1-cyclohexanecarbonylpiperidin-3-yl)methoxy]phenyl}methyl)(methyl)(2-phenylethyl)amine

• ChemBase编号: 848667
• 分子式: C29H40N2O2
• 平均质量: 448.6401
• 单一同位素质量: 448.30897853
• SMILES: N1(C(=O)C2CCCCC2)CC(COc2ccc(CN(CCc3ccccc3)C)cc2)CCC1
• Canonical SMILES: CN(Cc1ccc(cc1)OCC1CCCN(C1)C(=O)C1CCCCC1)CCc1ccccc1
• InChI: InChI=1S/C29H40N2O2/c1-30(20-18-24-9-4-2-5-10-24)21-25-14-16-28(17-15-25)33-23-26-11-8-19-31(22-26)29(32)27-12-6-3-7-13-27/h2,4-5,9-10,14-17,26-27H,3,6-8,11-13,18-23H2,1H3
• InChIKey: KOQRWRCUXSEODE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({4-[(1-cyclohexanecarbonylpiperidin-3-yl)methoxy]phenyl}methyl)(methyl)(2-phenylethyl)amine
• IUPAC传统名: ({4-[(1-cyclohexanecarbonylpiperidin-3-yl)methoxy]phenyl}methyl)(methyl)(2-phenylethyl)amine
• 别名: (4-{[1-(cyclohexylcarbonyl)-3-piperidinyl]methoxy}benzyl)methyl(2-phenylethyl)amine

理论计算性质

JChem

• 里宾斯基五规则: false
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2927697
• LogD (pH = 7.4): 3.6775732
• Log P: 5.639466
• 摩尔折射率: 136.0752 cm^3
• 极化性: 53.137554 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 9

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 5.3
• LOG S: -5.64
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 9