N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(2-methoxyethyl)cyclopentanamine

• ChemBase编号: 776829
• 分子式: C21H33FN2O
• 平均质量: 348.4979232
• 单一同位素质量: 348.25769191
• SMILES: N1(Cc2c(F)cccc2)CCC(CN(C2CCCC2)CCOC)CC1
• Canonical SMILES: COCCN(C1CCCC1)CC1CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C21H33FN2O/c1-25-15-14-24(20-7-3-4-8-20)16-18-10-12-23(13-11-18)17-19-6-2-5-9-21(19)22/h2,5-6,9,18,20H,3-4,7-8,10-17H2,1H3
• InChIKey: IHTUYAWATGWVRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(2-methoxyethyl)cyclopentanamine
• IUPAC传统名: N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(2-methoxyethyl)cyclopentanamine
• 别名: N-{[1-(2-fluorobenzyl)-4-piperidinyl]methyl}-N-(2-methoxyethyl)cyclopentanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.349016
• LogD (pH = 7.4): -0.14367813
• Log P: 3.8524778
• 摩尔折射率: 102.5429 cm^3
• 极化性: 39.887028 Å^3
• 极化表面积: 15.71 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: 3
• 质子供体: 0
• Log P: 4.3
• LOG S: -1.65
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 7