5-(4-cyclopentyl-1,4-diazepane-1-carbonyl)-1-[(3-methoxyphenyl)methyl]piperidin-2-one

• ChemBase编号: 391929
• 分子式: C24H35N3O3
• 平均质量: 413.553
• 单一同位素质量: 413.267842
• SMILES: N1(C(=O)CCC(C(=O)N2CCN(C3CCCC3)CCC2)C1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CC(CCC1=O)C(=O)N1CCCN(CC1)C1CCCC1
• InChI: InChI=1S/C24H35N3O3/c1-30-22-9-4-6-19(16-22)17-27-18-20(10-11-23(27)28)24(29)26-13-5-12-25(14-15-26)21-7-2-3-8-21/h4,6,9,16,20-21H,2-3,5,7-8,10-15,17-18H2,1H3
• InChIKey: YFINRDRUBLJPIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-cyclopentyl-1,4-diazepane-1-carbonyl)-1-[(3-methoxyphenyl)methyl]piperidin-2-one
• IUPAC传统名: 5-(4-cyclopentyl-1,4-diazepane-1-carbonyl)-1-[(3-methoxyphenyl)methyl]piperidin-2-one
• 别名: 5-[(4-cyclopentyl-1,4-diazepan-1-yl)carbonyl]-1-(3-methoxybenzyl)-2-piperidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2320361
• LogD (pH = 7.4): 0.3894154
• Log P: 1.93628
• 摩尔折射率: 117.8616 cm^3
• 极化性: 45.906857 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.39
• LOG S: -1.54
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4