5-(4-cyclopentyl-1,4-diazepane-1-carbonyl)-1-(2-methoxyethyl)piperidin-2-one

• ChemBase编号: 488376
• 分子式: C19H33N3O3
• 平均质量: 351.48362
• 单一同位素质量: 351.25219193
• SMILES: C(=O)(C1CN(C(=O)CC1)CCOC)N1CCN(C2CCCC2)CCC1
• Canonical SMILES: COCCN1CC(CCC1=O)C(=O)N1CCCN(CC1)C1CCCC1
• InChI: InChI=1S/C19H33N3O3/c1-25-14-13-22-15-16(7-8-18(22)23)19(24)21-10-4-9-20(11-12-21)17-5-2-3-6-17/h16-17H,2-15H2,1H3
• InChIKey: SMEKXHSNAQQPQG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.8458135
• LogD (pH = 7.4): -1.2243619
• Log P: 0.3225026
• 摩尔折射率: 97.8293 cm^3
• 极化性: 38.18652 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: 1.19
• LOG S: 0.08
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4