1-[4-({[(1-methylpiperidin-3-yl)methyl](2-phenylethyl)amino}methyl)thiophen-2-yl]ethan-1-one

• ChemBase编号: 611512
• 分子式: C22H30N2OS
• 平均质量: 370.5514
• 单一同位素质量: 370.20788459
• SMILES: c1(scc(c1)CN(CC1CN(CCC1)C)CCc1ccccc1)C(=O)C
• Canonical SMILES: CN1CCCC(C1)CN(Cc1csc(c1)C(=O)C)CCc1ccccc1
• InChI: InChI=1S/C22H30N2OS/c1-18(25)22-13-21(17-26-22)16-24(12-10-19-7-4-3-5-8-19)15-20-9-6-11-23(2)14-20/h3-5,7-8,13,17,20H,6,9-12,14-16H2,1-2H3
• InChIKey: JRSSFAYQFFNANL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-({[(1-methylpiperidin-3-yl)methyl](2-phenylethyl)amino}methyl)thiophen-2-yl]ethan-1-one
• IUPAC传统名: 1-[4-({[(1-methylpiperidin-3-yl)methyl](2-phenylethyl)amino}methyl)thiophen-2-yl]ethanone
• 别名: 1-(4-{[[(1-methyl-3-piperidinyl)methyl](2-phenylethyl)amino]methyl}-2-thienyl)ethanone

理论计算性质

JChem

• Acid pKa: 14.913761
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.5598955
• LogD (pH = 7.4): 2.1794858
• Log P: 3.9272695
• 摩尔折射率: 111.4313 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: 4.59
• LOG S: -2.49
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 8