[(1-cyclopentylpiperidin-4-yl)methyl][(2-fluorophenyl)methyl](oxolan-2-ylmethyl)amine

• ChemBase编号: 591556
• 分子式: C23H35FN2O
• 平均质量: 374.5352032
• 单一同位素质量: 374.27334197
• SMILES: N1(CCC(CN(Cc2c(F)cccc2)CC2OCCC2)CC1)C1CCCC1
• Canonical SMILES: Fc1ccccc1CN(CC1CCCO1)CC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C23H35FN2O/c24-23-10-4-1-6-20(23)17-25(18-22-9-5-15-27-22)16-19-11-13-26(14-12-19)21-7-2-3-8-21/h1,4,6,10,19,21-22H,2-3,5,7-9,11-18H2
• InChIKey: MTGQEPSZWKLXMM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.7816912
• LogD (pH = 7.4): 0.73199224
• Log P: 4.3180423
• 摩尔折射率: 109.7541 cm^3
• 极化性: 42.842052 Å^3
• 极化表面积: 15.71 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: 4.69
• LOG S: -3.23
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 7