3-hydroxy-3-({[1-(methoxymethyl)cyclopentyl]amino}methyl)-1-[(3-methoxyphenyl)methyl]piperidin-2-one

• ChemBase编号: 700580
• 分子式: C21H32N2O4
• 平均质量: 376.48978
• 单一同位素质量: 376.23620751
• SMILES: C1(=O)N(Cc2cc(OC)ccc2)CCCC1(CNC1(COC)CCCC1)O
• Canonical SMILES: COCC1(CCCC1)NCC1(O)CCCN(C1=O)Cc1cccc(c1)OC
• InChI: InChI=1S/C21H32N2O4/c1-26-16-20(9-3-4-10-20)22-15-21(25)11-6-12-23(19(21)24)14-17-7-5-8-18(13-17)27-2/h5,7-8,13,22,25H,3-4,6,9-12,14-16H2,1-2H3
• InChIKey: WOUDNCRUOGFDTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-3-({[1-(methoxymethyl)cyclopentyl]amino}methyl)-1-[(3-methoxyphenyl)methyl]piperidin-2-one
• IUPAC传统名: 3-hydroxy-3-({[1-(methoxymethyl)cyclopentyl]amino}methyl)-1-[(3-methoxyphenyl)methyl]piperidin-2-one
• 别名: 3-hydroxy-1-(3-methoxybenzyl)-3-({[1-(methoxymethyl)cyclopentyl]amino}methyl)piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.452427
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3568428
• LogD (pH = 7.4): 0.030884575
• Log P: 1.7274209
• 摩尔折射率: 104.359 cm^3
• 极化性: 41.21807 Å^3
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.33
• LOG S: -3.08
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 8