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

• ChemBase编号: 504092
• 分子式: C25H34FN3O
• 平均质量: 411.5553632
• 单一同位素质量: 411.26859094
• SMILES: N1(CCC(CN(Cc2cnccc2)Cc2cc(c(cc2)F)OC)CC1)C1CCCC1
• Canonical SMILES: COc1cc(ccc1F)CN(Cc1cccnc1)CC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C25H34FN3O/c1-30-25-15-21(8-9-24(25)26)18-28(19-22-5-4-12-27-16-22)17-20-10-13-29(14-11-20)23-6-2-3-7-23/h4-5,8-9,12,15-16,20,23H,2-3,6-7,10-11,13-14,17-19H2,1H3
• InChIKey: REVVJNLQTONLCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-cyclopentylpiperidin-4-yl)methyl][(4-fluoro-3-methoxyphenyl)methyl](pyridin-3-ylmethyl)amine
• IUPAC传统名: [(1-cyclopentylpiperidin-4-yl)methyl][(4-fluoro-3-methoxyphenyl)methyl](pyridin-3-ylmethyl)amine
• 别名: 1-(1-cyclopentyl-4-piperidinyl)-N-(4-fluoro-3-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): -1.8537228
• LogD (pH = 7.4): 0.66039604
• Log P: 4.248583
• 摩尔折射率: 120.4183 cm^3
• 极化性: 46.72355 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: 4.14
• LOG S: -3.26
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 7