[(1-cyclopentylpiperidin-4-yl)methyl][(4-fluoro-3-methoxyphenyl)methyl](oxolan-2-ylmethyl)amine

• ChemBase编号: 628859
• 分子式: C24H37FN2O2
• 平均质量: 404.5611832
• 单一同位素质量: 404.28390665
• SMILES: N1(CCC(CN(Cc2cc(c(cc2)F)OC)CC2OCCC2)CC1)C1CCCC1
• Canonical SMILES: COc1cc(ccc1F)CN(CC1CCCO1)CC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C24H37FN2O2/c1-28-24-15-20(8-9-23(24)25)17-26(18-22-7-4-14-29-22)16-19-10-12-27(13-11-19)21-5-2-3-6-21/h8-9,15,19,21-22H,2-7,10-14,16-18H2,1H3
• InChIKey: CBMSABBBJIWILF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-cyclopentylpiperidin-4-yl)methyl][(4-fluoro-3-methoxyphenyl)methyl](oxolan-2-ylmethyl)amine
• IUPAC传统名: [(1-cyclopentylpiperidin-4-yl)methyl][(4-fluoro-3-methoxyphenyl)methyl](oxolan-2-ylmethyl)amine
• 别名: 1-(1-cyclopentyl-4-piperidinyl)-N-(4-fluoro-3-methoxybenzyl)-N-(tetrahydro-2-furanylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.3304772
• LogD (pH = 7.4): 0.10641363
• Log P: 4.160371
• 摩尔折射率: 116.2173 cm^3
• 极化性: 45.35716 Å^3
• 极化表面积: 24.94 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: 4.55
• LOG S: -3.08
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 7