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

• ChemBase编号: 327717
• 分子式: C23H35FN2O
• 平均质量: 374.5352032
• 单一同位素质量: 374.27334197
• SMILES: N1(CCC(CN(Cc2cc(F)ccc2)CC2OCCC2)CC1)C1CCCC1
• Canonical SMILES: Fc1cccc(c1)CN(CC1CCCO1)CC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C23H35FN2O/c24-21-6-3-5-20(15-21)17-25(18-23-9-4-14-27-23)16-19-10-12-26(13-11-19)22-7-1-2-8-22/h3,5-6,15,19,22-23H,1-2,4,7-14,16-18H2
• InChIKey: XETGJXRJNHAARW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-cyclopentylpiperidin-4-yl)methyl][(3-fluorophenyl)methyl](oxolan-2-ylmethyl)amine
• IUPAC传统名: [(1-cyclopentylpiperidin-4-yl)methyl][(3-fluorophenyl)methyl](oxolan-2-ylmethyl)amine
• 别名: 1-(1-cyclopentyl-4-piperidinyl)-N-(3-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): -2.2300892
• LogD (pH = 7.4): 0.1764688
• Log P: 4.3180423
• 摩尔折射率: 109.7541 cm^3
• 极化性: 42.842186 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: -3.27
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 7