[(1-cyclopentylpiperidin-4-yl)methyl](oxolan-2-ylmethyl)[(2,3,6-trifluorophenyl)methyl]amine

• ChemBase编号: 524476
• 分子式: C23H33F3N2O
• 平均质量: 410.5161296
• 单一同位素质量: 410.25449835
• SMILES: c1(c(c(ccc1F)F)F)CN(CC1OCCC1)CC1CCN(CC1)C1CCCC1
• Canonical SMILES: Fc1ccc(c(c1CN(CC1CCCO1)CC1CCN(CC1)C1CCCC1)F)F
• InChI: InChI=1S/C23H33F3N2O/c24-21-7-8-22(25)23(26)20(21)16-27(15-19-6-3-13-29-19)14-17-9-11-28(12-10-17)18-4-1-2-5-18/h7-8,17-19H,1-6,9-16H2
• InChIKey: WNMDDDHXYRSAHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-cyclopentylpiperidin-4-yl)methyl](oxolan-2-ylmethyl)[(2,3,6-trifluorophenyl)methyl]amine
• IUPAC传统名: [(1-cyclopentylpiperidin-4-yl)methyl](oxolan-2-ylmethyl)[(2,3,6-trifluorophenyl)methyl]amine
• 别名: 1-(1-cyclopentyl-4-piperidinyl)-N-(tetrahydro-2-furanylmethyl)-N-(2,3,6-trifluorobenzyl)methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.38069043
• LogD (pH = 7.4): 1.7275398
• Log P: 4.603446
• 摩尔折射率: 110.1869 cm^3
• 极化性: 42.19553 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: 4.9
• LOG S: -3.32
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 7