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

• ChemBase编号: 319430
• 分子式: C23H32N2OS
• 平均质量: 384.57798
• 单一同位素质量: 384.22353465
• SMILES: c1(scc(c1)CN(CC1CN(CCc2c(C)cccc2)CCC1)C)C(=O)C
• Canonical SMILES: CN(Cc1csc(c1)C(=O)C)CC1CCCN(C1)CCc1ccccc1C
• InChI: InChI=1S/C23H32N2OS/c1-18-7-4-5-9-22(18)10-12-25-11-6-8-20(16-25)14-24(3)15-21-13-23(19(2)26)27-17-21/h4-5,7,9,13,17,20H,6,8,10-12,14-16H2,1-3H3
• InChIKey: CTBKWTZHEZAXQU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.913772
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.16165778
• LogD (pH = 7.4): 2.558708
• Log P: 4.440691
• 摩尔折射率: 116.4725 cm^3
• 极化性: 44.765484 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: 4.24
• LOG S: -3.54
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 8