N-[2-(2-methoxyphenyl)ethyl]-2-(4-{4-[(thiophen-2-ylmethyl)amino]piperidin-1-yl}phenyl)acetamide

• ChemBase编号: 840776
• 分子式: C27H33N3O2S
• 平均质量: 463.63482
• 单一同位素质量: 463.22934831
• SMILES: N1(c2ccc(CC(=O)NCCc3c(OC)cccc3)cc2)CCC(NCc2sccc2)CC1
• Canonical SMILES: COc1ccccc1CCNC(=O)Cc1ccc(cc1)N1CCC(CC1)NCc1cccs1
• InChI: InChI=1S/C27H33N3O2S/c1-32-26-7-3-2-5-22(26)12-15-28-27(31)19-21-8-10-24(11-9-21)30-16-13-23(14-17-30)29-20-25-6-4-18-33-25/h2-11,18,23,29H,12-17,19-20H2,1H3,(H,28,31)
• InChIKey: BOEHPODEIJSPCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-methoxyphenyl)ethyl]-2-(4-{4-[(thiophen-2-ylmethyl)amino]piperidin-1-yl}phenyl)acetamide
• IUPAC传统名: N-[2-(2-methoxyphenyl)ethyl]-2-(4-{4-[(thiophen-2-ylmethyl)amino]piperidin-1-yl}phenyl)acetamide
• 别名: N-[2-(2-methoxyphenyl)ethyl]-2-(4-{4-[(2-thienylmethyl)amino]-1-piperidinyl}phenyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.765242
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1219033
• LogD (pH = 7.4): 2.3700404
• Log P: 4.272347
• 摩尔折射率: 136.0028 cm^3
• 极化性: 52.245445 Å^3
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.9
• LOG S: -6.34
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 9