4-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}benzene-1-sulfonamide

• ChemBase编号: 695065
• 分子式: C19H24N4O3S
• 平均质量: 388.48386
• 单一同位素质量: 388.15691165
• SMILES: S(=O)(=O)(c1ccc(C(=O)N2CCC(c3n(CC4CC4)ccn3)CC2)cc1)N
• Canonical SMILES: O=C(c1ccc(cc1)S(=O)(=O)N)N1CCC(CC1)c1nccn1CC1CC1
• InChI: InChI=1S/C19H24N4O3S/c20-27(25,26)17-5-3-16(4-6-17)19(24)22-10-7-15(8-11-22)18-21-9-12-23(18)13-14-1-2-14/h3-6,9,12,14-15H,1-2,7-8,10-11,13H2,(H2,20,25,26)
• InChIKey: RQOJMOWVHXFVIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}benzene-1-sulfonamide
• IUPAC传统名: 4-{4-[1-(cyclopropylmethyl)imidazol-2-yl]piperidine-1-carbonyl}benzenesulfonamide
• 别名: 4-({4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}carbonyl)benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.944118
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.47545326
• LogD (pH = 7.4): 1.124204
• Log P: 1.1558192
• 摩尔折射率: 103.1181 cm^3
• 极化性: 39.91486 Å^3
• 极化表面积: 98.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.04
• LOG S: -3.38
• 极化表面积: 98.29 Å^2
• 可自由旋转的化学键: 5