N-(2,2-dimethyloxan-4-yl)-1-(3-phenylphenyl)piperidin-4-amine

• ChemBase编号: 367064
• 分子式: C24H32N2O
• 平均质量: 364.52368
• 单一同位素质量: 364.25146365
• SMILES: N1(c2cc(c3ccccc3)ccc2)CCC(NC2CC(OCC2)(C)C)CC1
• Canonical SMILES: CC1(C)OCCC(C1)NC1CCN(CC1)c1cccc(c1)c1ccccc1
• InChI: InChI=1S/C24H32N2O/c1-24(2)18-22(13-16-27-24)25-21-11-14-26(15-12-21)23-10-6-9-20(17-23)19-7-4-3-5-8-19/h3-10,17,21-22,25H,11-16,18H2,1-2H3
• InChIKey: NMZXTWOFBNQRIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,2-dimethyloxan-4-yl)-1-(3-phenylphenyl)piperidin-4-amine
• IUPAC传统名: N-(2,2-dimethyloxan-4-yl)-1-(3-phenylphenyl)piperidin-4-amine
• 别名: 1-biphenyl-3-yl-N-(2,2-dimethyltetrahydro-2H-pyran-4-yl)piperidin-4-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.77416265
• LogD (pH = 7.4): 1.1604687
• Log P: 4.030611
• 摩尔折射率: 113.3117 cm^3
• 极化性: 45.382607 Å^3
• 极化表面积: 24.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.22
• LOG S: -4.45
• 极化表面积: 24.5 Å^2
• 可自由旋转的化学键: 4