[(1-cyclohexylpiperidin-3-yl)methyl][(3-fluorophenyl)methyl](pyridin-3-ylmethyl)amine

• ChemBase编号: 469537
• 分子式: C25H34FN3
• 平均质量: 395.5559632
• 单一同位素质量: 395.27367632
• SMILES: N1(CC(CN(Cc2cnccc2)Cc2cc(F)ccc2)CCC1)C1CCCCC1
• Canonical SMILES: Fc1cccc(c1)CN(Cc1cccnc1)CC1CCCN(C1)C1CCCCC1
• InChI: InChI=1S/C25H34FN3/c26-24-10-4-7-21(15-24)17-28(18-22-8-5-13-27-16-22)19-23-9-6-14-29(20-23)25-11-2-1-3-12-25/h4-5,7-8,10,13,15-16,23,25H,1-3,6,9,11-12,14,17-20H2
• InChIKey: IMANVXMNEMAXJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-cyclohexylpiperidin-3-yl)methyl][(3-fluorophenyl)methyl](pyridin-3-ylmethyl)amine
• IUPAC传统名: [(1-cyclohexylpiperidin-3-yl)methyl][(3-fluorophenyl)methyl](pyridin-3-ylmethyl)amine
• 别名: 1-(1-cyclohexyl-3-piperidinyl)-N-(3-fluorobenzyl)-N-(3-pyridinylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.038441874
• LogD (pH = 7.4): 1.7167567
• Log P: 4.8923793
• 摩尔折射率: 118.4573 cm^3
• 极化性: 46.0624 Å^3
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.84
• LOG S: -3.77
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 7