4-benzyl-1-({4-[(1-cyclohexanecarbonylpiperidin-4-yl)oxy]phenyl}methyl)piperidine

• ChemBase编号: 553219
• 分子式: C31H42N2O2
• 平均质量: 474.67738
• 单一同位素质量: 474.32462859
• SMILES: N1(C(=O)C2CCCCC2)CCC(CC1)Oc1ccc(CN2CCC(Cc3ccccc3)CC2)cc1
• Canonical SMILES: O=C(C1CCCCC1)N1CCC(CC1)Oc1ccc(cc1)CN1CCC(CC1)Cc1ccccc1
• InChI: InChI=1S/C31H42N2O2/c34-31(28-9-5-2-6-10-28)33-21-17-30(18-22-33)35-29-13-11-27(12-14-29)24-32-19-15-26(16-20-32)23-25-7-3-1-4-8-25/h1,3-4,7-8,11-14,26,28,30H,2,5-6,9-10,15-24H2
• InChIKey: PBPVEWWBRQDUFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-1-({4-[(1-cyclohexanecarbonylpiperidin-4-yl)oxy]phenyl}methyl)piperidine
• IUPAC传统名: 4-benzyl-1-({4-[(1-cyclohexanecarbonylpiperidin-4-yl)oxy]phenyl}methyl)piperidine
• 别名: 4-benzyl-1-(4-{[1-(cyclohexylcarbonyl)-4-piperidinyl]oxy}benzyl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.666982
• LogD (pH = 7.4): 4.28471
• Log P: 5.839932
• 摩尔折射率: 143.375 cm^3
• 极化性: 56.0924 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 5.71
• LOG S: -6.25
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7