1-(4-{[({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)(oxolan-2-ylmethyl)amino]methyl}thiophen-2-yl)ethan-1-one

• ChemBase编号: 612037
• 分子式: C25H33FN2O2S
• 平均质量: 444.6051232
• 单一同位素质量: 444.22467753
• SMILES: c1(scc(c1)CN(CC1OCCC1)CC1CCN(Cc2c(F)cccc2)CC1)C(=O)C
• Canonical SMILES: Fc1ccccc1CN1CCC(CC1)CN(Cc1csc(c1)C(=O)C)CC1CCCO1
• InChI: InChI=1S/C25H33FN2O2S/c1-19(29)25-13-21(18-31-25)15-28(17-23-6-4-12-30-23)14-20-8-10-27(11-9-20)16-22-5-2-3-7-24(22)26/h2-3,5,7,13,18,20,23H,4,6,8-12,14-17H2,1H3
• InChIKey: PYKQBEAVHXRMMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)(oxolan-2-ylmethyl)amino]methyl}thiophen-2-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)(oxolan-2-ylmethyl)amino]methyl}thiophen-2-yl)ethanone
• 别名: 1-(4-{[{[1-(2-fluorobenzyl)-4-piperidinyl]methyl}(tetrahydro-2-furanylmethyl)amino]methyl}-2-thienyl)ethanone

理论计算性质

JChem

• Acid pKa: 14.913759
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0990788
• LogD (pH = 7.4): 2.4395072
• Log P: 4.1583424
• 摩尔折射率: 125.2462 cm^3
• 极化性: 48.200264 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.48
• LOG S: -2.67
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 9