2-cyclopentyl-N-[3-(4-{[(2,3-dimethoxyphenyl)methyl]amino}piperidin-1-yl)phenyl]acetamide

• ChemBase编号: 326628
• 分子式: C27H37N3O3
• 平均质量: 451.60098
• 单一同位素质量: 451.28349206
• SMILES: N1(c2cc(NC(=O)CC3CCCC3)ccc2)CCC(NCc2c(c(OC)ccc2)OC)CC1
• Canonical SMILES: COc1c(CNC2CCN(CC2)c2cccc(c2)NC(=O)CC2CCCC2)cccc1OC
• InChI: InChI=1S/C27H37N3O3/c1-32-25-12-5-9-21(27(25)33-2)19-28-22-13-15-30(16-14-22)24-11-6-10-23(18-24)29-26(31)17-20-7-3-4-8-20/h5-6,9-12,18,20,22,28H,3-4,7-8,13-17,19H2,1-2H3,(H,29,31)
• InChIKey: LAWAIBFWTWGORH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-N-[3-(4-{[(2,3-dimethoxyphenyl)methyl]amino}piperidin-1-yl)phenyl]acetamide
• IUPAC传统名: 2-cyclopentyl-N-[3-(4-{[(2,3-dimethoxyphenyl)methyl]amino}piperidin-1-yl)phenyl]acetamide
• 别名: 2-cyclopentyl-N-(3-{4-[(2,3-dimethoxybenzyl)amino]-1-piperidinyl}phenyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.093059
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1649418
• LogD (pH = 7.4): 2.6002743
• Log P: 4.229424
• 摩尔折射率: 134.2213 cm^3
• 极化性: 51.30486 Å^3
• 极化表面积: 62.83 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: 2
• Log P: 4.46
• LOG S: -5.62
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 7