3-chloro-N-(oxolan-2-ylmethyl)-N-({4-[2-(piperidin-1-yl)ethoxy]phenyl}methyl)benzene-1-sulfonamide

• ChemBase编号: 323508
• 分子式: C25H33ClN2O4S
• 平均质量: 493.05852
• 单一同位素质量: 492.18495623
• SMILES: S(=O)(=O)(N(CC1OCCC1)Cc1ccc(cc1)OCCN1CCCCC1)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)S(=O)(=O)N(Cc1ccc(cc1)OCCN1CCCCC1)CC1CCCO1
• InChI: InChI=1S/C25H33ClN2O4S/c26-22-6-4-8-25(18-22)33(29,30)28(20-24-7-5-16-31-24)19-21-9-11-23(12-10-21)32-17-15-27-13-2-1-3-14-27/h4,6,8-12,18,24H,1-3,5,7,13-17,19-20H2
• InChIKey: VCSCZIINDUPZEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-(oxolan-2-ylmethyl)-N-({4-[2-(piperidin-1-yl)ethoxy]phenyl}methyl)benzene-1-sulfonamide
• IUPAC传统名: 3-chloro-N-(oxolan-2-ylmethyl)-N-({4-[2-(piperidin-1-yl)ethoxy]phenyl}methyl)benzenesulfonamide
• 别名: 3-chloro-N-{4-[2-(1-piperidinyl)ethoxy]benzyl}-N-(tetrahydro-2-furanylmethyl)benzenesulfonamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3632741
• LogD (pH = 7.4): 3.0180328
• Log P: 4.485075
• 摩尔折射率: 132.3057 cm^3
• 极化性: 52.446415 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 5.74
• LOG S: -4.25
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 9