N-(1-{1-[2-(2-methoxyphenoxy)acetyl]piperidin-4-yl}-2-phenylethyl)-N-methylthiophene-3-carboxamide

• ChemBase编号: 737958
• 分子式: C28H32N2O4S
• 平均质量: 492.62968
• 单一同位素质量: 492.20827851
• SMILES: C(=O)(c1cscc1)N(C(C1CCN(C(=O)COc2c(OC)cccc2)CC1)Cc1ccccc1)C
• Canonical SMILES: COc1ccccc1OCC(=O)N1CCC(CC1)C(N(C(=O)c1cscc1)C)Cc1ccccc1
• InChI: InChI=1S/C28H32N2O4S/c1-29(28(32)23-14-17-35-20-23)24(18-21-8-4-3-5-9-21)22-12-15-30(16-13-22)27(31)19-34-26-11-7-6-10-25(26)33-2/h3-11,14,17,20,22,24H,12-13,15-16,18-19H2,1-2H3
• InChIKey: ILIQBCUBRCSBIX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.582064
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.198115
• LogD (pH = 7.4): 4.198115
• Log P: 4.198115
• 摩尔折射率: 138.039 cm^3
• 极化性: 53.10612 Å^3
• 极化表面积: 59.08 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: 3.46
• LOG S: -4.38
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 8