5-acetyl-N-[2-(dimethylamino)ethyl]-N-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)thiophene-2-carboxamide

• ChemBase编号: 606615
• 分子式: C24H32FN3O2S
• 平均质量: 445.5931832
• 单一同位素质量: 445.2199265
• SMILES: c1(sc(cc1)C(=O)C)C(=O)N(CC1CN(Cc2c(F)cccc2)CCC1)CCN(C)C
• Canonical SMILES: CN(CCN(C(=O)c1ccc(s1)C(=O)C)CC1CCCN(C1)Cc1ccccc1F)C
• InChI: InChI=1S/C24H32FN3O2S/c1-18(29)22-10-11-23(31-22)24(30)28(14-13-26(2)3)16-19-7-6-12-27(15-19)17-20-8-4-5-9-21(20)25/h4-5,8-11,19H,6-7,12-17H2,1-3H3
• InChIKey: SMWDYOCSEMHILG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-N-[2-(dimethylamino)ethyl]-N-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)thiophene-2-carboxamide
• IUPAC传统名: 5-acetyl-N-[2-(dimethylamino)ethyl]-N-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)thiophene-2-carboxamide
• 别名: 5-acetyl-N-[2-(dimethylamino)ethyl]-N-{[1-(2-fluorobenzyl)-3-piperidinyl]methyl}-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 14.68652
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.7258002
• LogD (pH = 7.4): 2.526701
• Log P: 3.2889898
• 摩尔折射率: 125.025 cm^3
• 极化性: 47.4182 Å^3
• 极化表面积: 43.86 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: 3.32
• LOG S: -1.76
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 8