N-({1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-3-yl}methyl)thiophene-2-carboxamide

• ChemBase编号: 379166
• 分子式: C21H28N2O3S
• 平均质量: 388.52362
• 单一同位素质量: 388.18206377
• SMILES: C(=O)(c1sccc1)NCC1CN(Cc2cc(c(cc2)OC)OCC)CCC1
• Canonical SMILES: CCOc1cc(ccc1OC)CN1CCCC(C1)CNC(=O)c1cccs1
• InChI: InChI=1S/C21H28N2O3S/c1-3-26-19-12-16(8-9-18(19)25-2)14-23-10-4-6-17(15-23)13-22-21(24)20-7-5-11-27-20/h5,7-9,11-12,17H,3-4,6,10,13-15H2,1-2H3,(H,22,24)
• InChIKey: ACAVHHYUKFDERQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-3-yl}methyl)thiophene-2-carboxamide
• IUPAC传统名: N-({1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-3-yl}methyl)thiophene-2-carboxamide
• 别名: N-{[1-(3-ethoxy-4-methoxybenzyl)-3-piperidinyl]methyl}-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 14.156063
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.66312516
• LogD (pH = 7.4): 2.436525
• Log P: 3.2553456
• 摩尔折射率: 109.3809 cm^3
• 极化性: 41.989918 Å^3
• 极化表面积: 50.8 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: 4
• 质子供体: 1
• Log P: 3.35
• LOG S: -4.11
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5