1-(4-{[({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)(methyl)amino]methyl}thiophen-2-yl)ethan-1-one

• ChemBase编号: 510554
• 分子式: C23H32N2O2S
• 平均质量: 400.57738
• 单一同位素质量: 400.21844927
• SMILES: c1(scc(c1)CN(CC1CN(CCc2ccc(cc2)OC)CCC1)C)C(=O)C
• Canonical SMILES: COc1ccc(cc1)CCN1CCCC(C1)CN(Cc1csc(c1)C(=O)C)C
• InChI: InChI=1S/C23H32N2O2S/c1-18(26)23-13-21(17-28-23)15-24(2)14-20-5-4-11-25(16-20)12-10-19-6-8-22(27-3)9-7-19/h6-9,13,17,20H,4-5,10-12,14-16H2,1-3H3
• InChIKey: HOYLVKNZWUGEJS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.913772
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.4013061
• LogD (pH = 7.4): 2.0797756
• Log P: 3.7695982
• 摩尔折射率: 117.8945 cm^3
• 极化性: 45.504055 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: 3.88
• LOG S: -3.04
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 8