N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methylthiophene-3-carboxamide

• ChemBase编号: 421111
• 分子式: C21H28N2O2S
• 平均质量: 372.52422
• 单一同位素质量: 372.18714915
• SMILES: c1(C(=O)N(CC2CN(CCc3c(OC)cccc3)CCC2)C)cscc1
• Canonical SMILES: COc1ccccc1CCN1CCCC(C1)CN(C(=O)c1ccsc1)C
• InChI: InChI=1S/C21H28N2O2S/c1-22(21(24)19-10-13-26-16-19)14-17-6-5-11-23(15-17)12-9-18-7-3-4-8-20(18)25-2/h3-4,7-8,10,13,16-17H,5-6,9,11-12,14-15H2,1-2H3
• InChIKey: HGFZFPLATQNWGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methylthiophene-3-carboxamide
• IUPAC传统名: N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methylthiophene-3-carboxamide
• 别名: N-({1-[2-(2-methoxyphenyl)ethyl]-3-piperidinyl}methyl)-N-methyl-3-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.28987473
• LogD (pH = 7.4): 1.9280201
• Log P: 3.436107
• 摩尔折射率: 108.0367 cm^3
• 极化性: 41.22807 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.83
• LOG S: -3.77
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6