1-[4-({[(1-methylpiperidin-4-yl)methyl](2-phenylethyl)amino}methyl)thiophen-2-yl]ethan-1-one

• ChemBase编号: 496216
• 分子式: C22H30N2OS
• 平均质量: 370.5514
• 单一同位素质量: 370.20788459
• SMILES: c1(scc(c1)CN(CC1CCN(CC1)C)CCc1ccccc1)C(=O)C
• Canonical SMILES: CN1CCC(CC1)CN(Cc1csc(c1)C(=O)C)CCc1ccccc1
• InChI: InChI=1S/C22H30N2OS/c1-18(25)22-14-21(17-26-22)16-24(13-10-19-6-4-3-5-7-19)15-20-8-11-23(2)12-9-20/h3-7,14,17,20H,8-13,15-16H2,1-2H3
• InChIKey: FQTOLNRFUSTLMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-({[(1-methylpiperidin-4-yl)methyl](2-phenylethyl)amino}methyl)thiophen-2-yl]ethan-1-one
• IUPAC传统名: 1-[4-({[(1-methylpiperidin-4-yl)methyl](2-phenylethyl)amino}methyl)thiophen-2-yl]ethanone
• 别名: 1-(4-{[[(1-methyl-4-piperidinyl)methyl](2-phenylethyl)amino]methyl}-2-thienyl)ethanone

理论计算性质

JChem

• Acid pKa: 14.913762
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.5175636
• LogD (pH = 7.4): 0.62046546
• Log P: 3.8857126
• 摩尔折射率: 111.5301 cm^3
• 极化性: 42.9997 Å^3
• 极化表面积: 23.55 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: 3
• 质子供体: 0
• Log P: 3.96
• LOG S: -2.41
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 8