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

• ChemBase编号: 678062
• 分子式: C19H30N2O3S
• 平均质量: 366.5181
• 单一同位素质量: 366.19771383
• SMILES: S(=O)(=O)(N(C1CC1)Cc1cc(OCCN2CCCCC2)ccc1)CC
• Canonical SMILES: CCS(=O)(=O)N(C1CC1)Cc1cccc(c1)OCCN1CCCCC1
• InChI: InChI=1S/C19H30N2O3S/c1-2-25(22,23)21(18-9-10-18)16-17-7-6-8-19(15-17)24-14-13-20-11-4-3-5-12-20/h6-8,15,18H,2-5,9-14,16H2,1H3
• InChIKey: WFTASRKKZQHDOJ-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)ethane-1-sulfonamide
• IUPAC传统名: N-cyclopropyl-N-({3-[2-(piperidin-1-yl)ethoxy]phenyl}methyl)ethanesulfonamide
• 别名: N-cyclopropyl-N-{3-[2-(1-piperidinyl)ethoxy]benzyl}ethanesulfonamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.7950013
• LogD (pH = 7.4): 0.8625122
• Log P: 2.3224769
• 摩尔折射率: 101.1808 cm^3
• 极化性: 40.319775 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.3
• LOG S: -1.96
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 7