1-[3-(2-methylphenyl)phenyl]-N-(oxan-3-ylmethyl)piperidin-4-amine

• ChemBase编号: 551652
• 分子式: C24H32N2O
• 平均质量: 364.52368
• 单一同位素质量: 364.25146365
• SMILES: N1(c2cc(c3c(C)cccc3)ccc2)CCC(NCC2COCCC2)CC1
• Canonical SMILES: Cc1ccccc1c1cccc(c1)N1CCC(CC1)NCC1CCCOC1
• InChI: InChI=1S/C24H32N2O/c1-19-6-2-3-10-24(19)21-8-4-9-23(16-21)26-13-11-22(12-14-26)25-17-20-7-5-15-27-18-20/h2-4,6,8-10,16,20,22,25H,5,7,11-15,17-18H2,1H3
• InChIKey: HKAULDVXNZREEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2-methylphenyl)phenyl]-N-(oxan-3-ylmethyl)piperidin-4-amine
• IUPAC传统名: 1-[3-(2-methylphenyl)phenyl]-N-(oxan-3-ylmethyl)piperidin-4-amine
• 别名: 1-(2'-methyl-3-biphenylyl)-N-(tetrahydro-2H-pyran-3-ylmethyl)-4-piperidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0922303
• LogD (pH = 7.4): 1.4601219
• Log P: 4.349038
• 摩尔折射率: 114.0151 cm^3
• 极化性: 45.300686 Å^3
• 极化表面积: 24.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.0
• LOG S: -4.26
• 极化表面积: 24.5 Å^2
• 可自由旋转的化学键: 5