4-methoxy-N-({1-[3-(2-methyl-1H-imidazol-1-yl)propanoyl]piperidin-3-yl}methyl)benzene-1-sulfonamide

• ChemBase编号: 461048
• 分子式: C20H28N4O4S
• 平均质量: 420.52572
• 单一同位素质量: 420.1831264
• SMILES: S(=O)(=O)(NCC1CN(C(=O)CCn2c(ncc2)C)CCC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)NCC1CCCN(C1)C(=O)CCn1ccnc1C
• InChI: InChI=1S/C20H28N4O4S/c1-16-21-10-13-23(16)12-9-20(25)24-11-3-4-17(15-24)14-22-29(26,27)19-7-5-18(28-2)6-8-19/h5-8,10,13,17,22H,3-4,9,11-12,14-15H2,1-2H3
• InChIKey: DFGFAYJYSHIDCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-N-({1-[3-(2-methyl-1H-imidazol-1-yl)propanoyl]piperidin-3-yl}methyl)benzene-1-sulfonamide
• IUPAC传统名: 4-methoxy-N-({1-[3-(2-methylimidazol-1-yl)propanoyl]piperidin-3-yl}methyl)benzenesulfonamide
• 别名: 4-methoxy-N-({1-[3-(2-methyl-1H-imidazol-1-yl)propanoyl]-3-piperidinyl}methyl)benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.452949
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.47147667
• LogD (pH = 7.4): 0.29694265
• Log P: 0.5409977
• 摩尔折射率: 110.5078 cm^3
• 极化性: 43.38823 Å^3
• 极化表面积: 93.53 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: 7
• 质子供体: 1
• Log P: 1.12
• LOG S: -3.7
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 6