N-cyclopropyl-N-({3-[2-(piperidin-1-yl)ethoxy]phenyl}methyl)methanesulfonamide

• ChemBase编号: 790040
• 分子式: C18H28N2O3S
• 平均质量: 352.49152
• 单一同位素质量: 352.18206377
• SMILES: S(=O)(=O)(N(C1CC1)Cc1cc(OCCN2CCCCC2)ccc1)C
• Canonical SMILES: CS(=O)(=O)N(C1CC1)Cc1cccc(c1)OCCN1CCCCC1
• InChI: InChI=1S/C18H28N2O3S/c1-24(21,22)20(17-8-9-17)15-16-6-5-7-18(14-16)23-13-12-19-10-3-2-4-11-19/h5-7,14,17H,2-4,8-13,15H2,1H3
• InChIKey: GGQUJDGZYUXDBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-({3-[2-(piperidin-1-yl)ethoxy]phenyl}methyl)methanesulfonamide
• IUPAC传统名: N-cyclopropyl-N-({3-[2-(piperidin-1-yl)ethoxy]phenyl}methyl)methanesulfonamide
• 别名: N-cyclopropyl-N-{3-[2-(1-piperidinyl)ethoxy]benzyl}methanesulfonamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.3039986
• LogD (pH = 7.4): 0.35351482
• Log P: 1.8134797
• 摩尔折射率: 96.3084 cm^3
• 极化性: 38.47986 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.77
• LOG S: -1.71
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 7