N-(5-chloro-2-methoxyphenyl)-3-[1-(2-cyclopentylacetyl)piperidin-3-yl]propanamide

• ChemBase编号: 677285
• 分子式: C22H31ClN2O3
• 平均质量: 406.94614
• 单一同位素质量: 406.20232054
• SMILES: N1(C(=O)CC2CCCC2)CC(CCC(=O)Nc2cc(ccc2OC)Cl)CCC1
• Canonical SMILES: COc1ccc(cc1NC(=O)CCC1CCCN(C1)C(=O)CC1CCCC1)Cl
• InChI: InChI=1S/C22H31ClN2O3/c1-28-20-10-9-18(23)14-19(20)24-21(26)11-8-17-7-4-12-25(15-17)22(27)13-16-5-2-3-6-16/h9-10,14,16-17H,2-8,11-13,15H2,1H3,(H,24,26)
• InChIKey: SFPQZYSMVOTLKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-chloro-2-methoxyphenyl)-3-[1-(2-cyclopentylacetyl)piperidin-3-yl]propanamide
• IUPAC传统名: N-(5-chloro-2-methoxyphenyl)-3-[1-(2-cyclopentylacetyl)piperidin-3-yl]propanamide
• 别名: N-(5-chloro-2-methoxyphenyl)-3-[1-(cyclopentylacetyl)-3-piperidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 12.302462
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9395075
• LogD (pH = 7.4): 3.9395034
• Log P: 3.9395087
• 摩尔折射率: 112.4619 cm^3
• 极化性: 43.292683 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.45
• LOG S: -5.86
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6