N-[(2,2-dimethyl-1-phenylcyclopropyl)methyl]-1-methanesulfonyl-N-methylpiperidin-4-amine

• ChemBase编号: 757345
• 分子式: C19H30N2O2S
• 平均质量: 350.5187
• 单一同位素质量: 350.20279921
• SMILES: C1(C(C1)(C)C)(CN(C1CCN(S(=O)(=O)C)CC1)C)c1ccccc1
• Canonical SMILES: CN(C1CCN(CC1)S(=O)(=O)C)CC1(CC1(C)C)c1ccccc1
• InChI: InChI=1S/C19H30N2O2S/c1-18(2)14-19(18,16-8-6-5-7-9-16)15-20(3)17-10-12-21(13-11-17)24(4,22)23/h5-9,17H,10-15H2,1-4H3
• InChIKey: RRQACIACNYSJTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,2-dimethyl-1-phenylcyclopropyl)methyl]-1-methanesulfonyl-N-methylpiperidin-4-amine
• IUPAC传统名: N-[(2,2-dimethyl-1-phenylcyclopropyl)methyl]-1-methanesulfonyl-N-methylpiperidin-4-amine
• 别名: N-[(2,2-dimethyl-1-phenylcyclopropyl)methyl]-N-methyl-1-(methylsulfonyl)piperidin-4-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.6064063
• LogD (pH = 7.4): -0.47203755
• Log P: 1.8183571
• 摩尔折射率: 98.7702 cm^3
• 极化性: 39.566353 Å^3
• 极化表面积: 40.62 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: 3.65
• LOG S: -3.87
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4