({4-[(1-cyclobutanecarbonylpiperidin-3-yl)methoxy]phenyl}methyl)(methyl)(naphthalen-1-ylmethyl)amine

• ChemBase编号: 415987
• 分子式: C30H36N2O2
• 平均质量: 456.61904
• 单一同位素质量: 456.2776784
• SMILES: N1(C(=O)C2CCC2)CC(COc2ccc(CN(Cc3c4c(ccc3)cccc4)C)cc2)CCC1
• Canonical SMILES: CN(Cc1cccc2c1cccc2)Cc1ccc(cc1)OCC1CCCN(C1)C(=O)C1CCC1
• InChI: InChI=1S/C30H36N2O2/c1-31(21-27-12-4-9-25-8-2-3-13-29(25)27)19-23-14-16-28(17-15-23)34-22-24-7-6-18-32(20-24)30(33)26-10-5-11-26/h2-4,8-9,12-17,24,26H,5-7,10-11,18-22H2,1H3
• InChIKey: KULCTXOIMLNOFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({4-[(1-cyclobutanecarbonylpiperidin-3-yl)methoxy]phenyl}methyl)(methyl)(naphthalen-1-ylmethyl)amine
• IUPAC传统名: ({4-[(1-cyclobutanecarbonylpiperidin-3-yl)methoxy]phenyl}methyl)(methyl)(naphthalen-1-ylmethyl)amine
• 别名: (4-{[1-(cyclobutylcarbonyl)-3-piperidinyl]methoxy}benzyl)methyl(1-naphthylmethyl)amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.222461
• LogD (pH = 7.4): 3.7881982
• Log P: 5.451144
• 摩尔折射率: 138.5684 cm^3
• 极化性: 55.242027 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.63
• LOG S: -5.18
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 8