4-methoxy-N-[(1-{[5-(propan-2-yl)-1H-pyrazol-3-yl]methyl}piperidin-3-yl)methyl]benzene-1-sulfonamide

• ChemBase编号: 639336
• 分子式: C20H30N4O3S
• 平均质量: 406.5422
• 单一同位素质量: 406.20386184
• SMILES: S(=O)(=O)(NCC1CN(Cc2n[nH]c(c2)C(C)C)CCC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)NCC1CCCN(C1)Cc1n[nH]c(c1)C(C)C
• InChI: InChI=1S/C20H30N4O3S/c1-15(2)20-11-17(22-23-20)14-24-10-4-5-16(13-24)12-21-28(25,26)19-8-6-18(27-3)7-9-19/h6-9,11,15-16,21H,4-5,10,12-14H2,1-3H3,(H,22,23)
• InChIKey: PMDGMXVXLUPTJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-N-[(1-{[5-(propan-2-yl)-1H-pyrazol-3-yl]methyl}piperidin-3-yl)methyl]benzene-1-sulfonamide
• IUPAC传统名: N-({1-[(5-isopropyl-1H-pyrazol-3-yl)methyl]piperidin-3-yl}methyl)-4-methoxybenzenesulfonamide
• 别名: N-({1-[(5-isopropyl-1H-pyrazol-3-yl)methyl]-3-piperidinyl}methyl)-4-methoxybenzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.452601
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1717582
• LogD (pH = 7.4): 2.2964036
• Log P: 2.3714306
• 摩尔折射率: 111.6692 cm^3
• 极化性: 43.659554 Å^3
• 极化表面积: 87.32 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: 6
• 质子供体: 2
• Log P: 2.96
• LOG S: -3.73
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 5