N'-cycloheptyl-N-(3-methoxypropyl)-N-(1-methylpiperidin-4-yl)butanediamide

• ChemBase编号: 563343
• 分子式: C21H39N3O3
• 平均质量: 381.55266
• 单一同位素质量: 381.29914212
• SMILES: C(=O)(N(C1CCN(CC1)C)CCCOC)CCC(=O)NC1CCCCCC1
• Canonical SMILES: COCCCN(C(=O)CCC(=O)NC1CCCCCC1)C1CCN(CC1)C
• InChI: InChI=1S/C21H39N3O3/c1-23-15-12-19(13-16-23)24(14-7-17-27-2)21(26)11-10-20(25)22-18-8-5-3-4-6-9-18/h18-19H,3-17H2,1-2H3,(H,22,25)
• InChIKey: YTIRVOSHJHEPEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-cycloheptyl-N-(3-methoxypropyl)-N-(1-methylpiperidin-4-yl)butanediamide
• IUPAC传统名: N'-cycloheptyl-N-(3-methoxypropyl)-N-(1-methylpiperidin-4-yl)succinamide
• 别名: N'-cycloheptyl-N-(3-methoxypropyl)-N-(1-methylpiperidin-4-yl)succinamide

理论计算性质

JChem

• 极化性: 42.588024 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 15.751114
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9030248
• LogD (pH = 7.4): -0.14601998
• Log P: 0.94228953
• 摩尔折射率: 108.8467 cm^3

Provided by Chembridge

• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 9
• 质子受体: 4
• 质子供体: 1
• Log P: 2.09
• LOG S: -3.76