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

• ChemBase编号: 378165
• 分子式: C29H36N2O3S
• 平均质量: 492.67274
• 单一同位素质量: 492.24466402
• SMILES: C(=O)(N(C(C1CCN(Cc2cc(c(cc2)OC)OCC)CC1)Cc1ccccc1)C)c1sccc1
• Canonical SMILES: CCOc1cc(ccc1OC)CN1CCC(CC1)C(N(C(=O)c1cccs1)C)Cc1ccccc1
• InChI: InChI=1S/C29H36N2O3S/c1-4-34-27-20-23(12-13-26(27)33-3)21-31-16-14-24(15-17-31)25(19-22-9-6-5-7-10-22)30(2)29(32)28-11-8-18-35-28/h5-13,18,20,24-25H,4,14-17,19,21H2,1-3H3
• InChIKey: KXJXKIHFSKCGCC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.856579
• LogD (pH = 7.4): 4.630621
• Log P: 5.5103664
• 摩尔折射率: 143.4142 cm^3
• 极化性: 55.264225 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.91
• LOG S: -4.78
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 7