4-(4-ethylpiperidine-1-carbonyl)-N-(oxan-2-ylmethyl)benzene-1-sulfonamide

• ChemBase编号: 668420
• 分子式: C20H30N2O4S
• 平均质量: 394.5282
• 单一同位素质量: 394.19262845
• SMILES: S(=O)(=O)(NCC1OCCCC1)c1ccc(C(=O)N2CCC(CC2)CC)cc1
• Canonical SMILES: CCC1CCN(CC1)C(=O)c1ccc(cc1)S(=O)(=O)NCC1CCCCO1
• InChI: InChI=1S/C20H30N2O4S/c1-2-16-10-12-22(13-11-16)20(23)17-6-8-19(9-7-17)27(24,25)21-15-18-5-3-4-14-26-18/h6-9,16,18,21H,2-5,10-15H2,1H3
• InChIKey: IPTHENIBMXNVBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-ethylpiperidine-1-carbonyl)-N-(oxan-2-ylmethyl)benzene-1-sulfonamide
• IUPAC传统名: 4-(4-ethylpiperidine-1-carbonyl)-N-(oxan-2-ylmethyl)benzenesulfonamide
• 别名: 4-[(4-ethyl-1-piperidinyl)carbonyl]-N-(tetrahydro-2H-pyran-2-ylmethyl)benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.884028
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5460408
• LogD (pH = 7.4): 2.5447967
• Log P: 2.5460567
• 摩尔折射率: 106.1317 cm^3
• 极化性: 41.631355 Å^3
• 极化表面积: 75.71 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: 2.24
• LOG S: -3.99
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 5