N-(1-methylpiperidin-4-yl)-N-(2-phenylethyl)azepane-1-sulfonamide

• ChemBase编号: 385382
• 分子式: C20H33N3O2S
• 平均质量: 379.55992
• 单一同位素质量: 379.22934831
• SMILES: S(=O)(=O)(N(CCc1ccccc1)C1CCN(CC1)C)N1CCCCCC1
• Canonical SMILES: CN1CCC(CC1)N(S(=O)(=O)N1CCCCCC1)CCc1ccccc1
• InChI: InChI=1S/C20H33N3O2S/c1-21-16-12-20(13-17-21)23(18-11-19-9-5-4-6-10-19)26(24,25)22-14-7-2-3-8-15-22/h4-6,9-10,20H,2-3,7-8,11-18H2,1H3
• InChIKey: VSGCUKYSTOJPSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-methylpiperidin-4-yl)-N-(2-phenylethyl)azepane-1-sulfonamide
• IUPAC传统名: N-(1-methylpiperidin-4-yl)-N-(2-phenylethyl)azepane-1-sulfonamide
• 别名: N-(1-methyl-4-piperidinyl)-N-(2-phenylethyl)-1-azepanesulfonamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.021096457
• LogD (pH = 7.4): 1.7366534
• Log P: 2.2382755
• 摩尔折射率: 107.9901 cm^3
• 极化性: 43.014458 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.91
• LOG S: -3.44
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4