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

• ChemBase编号: 580042
• 分子式: C23H36N2O2S
• 平均质量: 404.60914
• 单一同位素质量: 404.2497494
• SMILES: c1(scc(c1)CN(CC1OCCC1)CC1CCN(CC1)C1CCCC1)C(=O)C
• Canonical SMILES: CC(=O)c1scc(c1)CN(CC1CCCO1)CC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C23H36N2O2S/c1-18(26)23-13-20(17-28-23)15-24(16-22-7-4-12-27-22)14-19-8-10-25(11-9-19)21-5-2-3-6-21/h13,17,19,21-22H,2-12,14-16H2,1H3
• InChIKey: PAVXOGJRUOBMCP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.913768
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.975809
• LogD (pH = 7.4): 0.46222383
• Log P: 3.6458693
• 摩尔折射率: 116.8304 cm^3
• 极化性: 45.59198 Å^3
• 极化表面积: 32.78 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: 4
• 质子供体: 0
• Log P: 3.76
• LOG S: -2.36
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 8