1-[({3-hydroxy-1-[(3-methoxyphenyl)methyl]-2-oxopiperidin-3-yl}methyl)amino]cyclopentane-1-carboxamide

• ChemBase编号: 569346
• 分子式: C20H29N3O4
• 平均质量: 375.46196
• 单一同位素质量: 375.21580642
• SMILES: C1(=O)N(Cc2cc(OC)ccc2)CCCC1(CNC1(C(=O)N)CCCC1)O
• Canonical SMILES: COc1cccc(c1)CN1CCCC(C1=O)(O)CNC1(CCCC1)C(=O)N
• InChI: InChI=1S/C20H29N3O4/c1-27-16-7-4-6-15(12-16)13-23-11-5-10-20(26,18(23)25)14-22-19(17(21)24)8-2-3-9-19/h4,6-7,12,22,26H,2-3,5,8-11,13-14H2,1H3,(H2,21,24)
• InChIKey: UAHUPPWYMYBEAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[({3-hydroxy-1-[(3-methoxyphenyl)methyl]-2-oxopiperidin-3-yl}methyl)amino]cyclopentane-1-carboxamide
• IUPAC传统名: 1-[({3-hydroxy-1-[(3-methoxyphenyl)methyl]-2-oxopiperidin-3-yl}methyl)amino]cyclopentane-1-carboxamide
• 别名: 1-({[3-hydroxy-1-(3-methoxybenzyl)-2-oxopiperidin-3-yl]methyl}amino)cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 12.448641
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.8649577
• LogD (pH = 7.4): -0.13897137
• Log P: 0.7498156
• 摩尔折射率: 101.3725 cm^3
• 极化性: 39.908367 Å^3
• 极化表面积: 104.89 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: 5
• 质子供体: 3
• Log P: 0.19
• LOG S: -3.41
• 极化表面积: 104.89 Å^2
• 可自由旋转的化学键: 7