[(1-cyclohexylpiperidin-3-yl)methyl][(4-fluoro-2-methoxyphenyl)methyl](pyridin-3-ylmethyl)amine

• ChemBase编号: 604346
• 分子式: C26H36FN3O
• 平均质量: 425.5819432
• 单一同位素质量: 425.28424101
• SMILES: N1(CC(CN(Cc2c(cc(cc2)F)OC)Cc2cnccc2)CCC1)C1CCCCC1
• Canonical SMILES: COc1cc(F)ccc1CN(Cc1cccnc1)CC1CCCN(C1)C1CCCCC1
• InChI: InChI=1S/C26H36FN3O/c1-31-26-15-24(27)12-11-23(26)20-29(17-21-7-5-13-28-16-21)18-22-8-6-14-30(19-22)25-9-3-2-4-10-25/h5,7,11-13,15-16,22,25H,2-4,6,8-10,14,17-20H2,1H3
• InChIKey: MKSIZNRIBRDXJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-cyclohexylpiperidin-3-yl)methyl][(4-fluoro-2-methoxyphenyl)methyl](pyridin-3-ylmethyl)amine
• IUPAC传统名: [(1-cyclohexylpiperidin-3-yl)methyl][(4-fluoro-2-methoxyphenyl)methyl](pyridin-3-ylmethyl)amine
• 别名: 1-(1-cyclohexyl-3-piperidinyl)-N-(4-fluoro-2-methoxybenzyl)-N-(3-pyridinylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.3177762
• LogD (pH = 7.4): 1.655395
• Log P: 4.7347083
• 摩尔折射率: 124.9205 cm^3
• 极化性: 48.5668 Å^3
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.9
• LOG S: -3.47
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 7