N-({1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}methyl)-4-methoxybenzene-1-sulfonamide

• ChemBase编号: 621806
• 分子式: C21H32N4O3S
• 平均质量: 420.56878
• 单一同位素质量: 420.2195119
• SMILES: c1(c(n(nc1C)CC)C)CN1CC(CNS(=O)(=O)c2ccc(cc2)OC)CCC1
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)NCC1CCCN(C1)Cc1c(C)nn(c1C)CC
• InChI: InChI=1S/C21H32N4O3S/c1-5-25-17(3)21(16(2)23-25)15-24-12-6-7-18(14-24)13-22-29(26,27)20-10-8-19(28-4)9-11-20/h8-11,18,22H,5-7,12-15H2,1-4H3
• InChIKey: BKTMITNMUDLVPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}methyl)-4-methoxybenzene-1-sulfonamide
• IUPAC传统名: N-({1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]piperidin-3-yl}methyl)-4-methoxybenzenesulfonamide
• 别名: N-({1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-piperidinyl}methyl)-4-methoxybenzenesulfonamide

理论计算性质

JChem

• 摩尔折射率: 127.7519 cm^3
• 极化性: 45.33941 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 10.453873
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.3694044
• LogD (pH = 7.4): 1.3829417
• Log P: 2.0143175

Provided by Chembridge

• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 7
• 质子供体: 1
• Log P: 2.75
• LOG S: -3.88