N-[1-({2-[2-(1H-imidazol-1-yl)ethoxy]-3-methoxyphenyl}methyl)piperidin-4-yl]methanesulfonamide

• ChemBase编号: 336862
• 分子式: C19H28N4O4S
• 平均质量: 408.51502
• 单一同位素质量: 408.1831264
• SMILES: S(=O)(=O)(NC1CCN(Cc2c(c(OC)ccc2)OCCn2cncc2)CC1)C
• Canonical SMILES: COc1cccc(c1OCCn1cncc1)CN1CCC(CC1)NS(=O)(=O)C
• InChI: InChI=1S/C19H28N4O4S/c1-26-18-5-3-4-16(19(18)27-13-12-23-11-8-20-15-23)14-22-9-6-17(7-10-22)21-28(2,24)25/h3-5,8,11,15,17,21H,6-7,9-10,12-14H2,1-2H3
• InChIKey: YIYSHNGKNQSEJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-({2-[2-(1H-imidazol-1-yl)ethoxy]-3-methoxyphenyl}methyl)piperidin-4-yl]methanesulfonamide
• IUPAC传统名: N-[1-({2-[2-(imidazol-1-yl)ethoxy]-3-methoxyphenyl}methyl)piperidin-4-yl]methanesulfonamide
• 别名: N-(1-{2-[2-(1H-imidazol-1-yl)ethoxy]-3-methoxybenzyl}piperidin-4-yl)methanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.531935
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.1539736
• LogD (pH = 7.4): -0.22918285
• Log P: 0.031290177
• 摩尔折射率: 107.8942 cm^3
• 极化性: 42.563313 Å^3
• 极化表面积: 85.69 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: 6
• 质子供体: 1
• Log P: 0.33
• LOG S: -2.76
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 8