4-[4-(3-methylphenoxy)piperidin-1-yl]-4-oxobutane-1-sulfonamide

• ChemBase编号: 357028
• 分子式: C16H24N2O4S
• 平均质量: 340.43776
• 单一同位素质量: 340.14567826
• SMILES: S(=O)(=O)(N)CCCC(=O)N1CCC(Oc2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)OC1CCN(CC1)C(=O)CCCS(=O)(=O)N
• InChI: InChI=1S/C16H24N2O4S/c1-13-4-2-5-15(12-13)22-14-7-9-18(10-8-14)16(19)6-3-11-23(17,20)21/h2,4-5,12,14H,3,6-11H2,1H3,(H2,17,20,21)
• InChIKey: BTKYVALYRYQIJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(3-methylphenoxy)piperidin-1-yl]-4-oxobutane-1-sulfonamide
• IUPAC传统名: 4-[4-(3-methylphenoxy)piperidin-1-yl]-4-oxobutane-1-sulfonamide
• 别名: 4-[4-(3-methylphenoxy)-1-piperidinyl]-4-oxo-1-butanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.700947
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.42663866
• LogD (pH = 7.4): 0.42661983
• Log P: 0.42663908
• 摩尔折射率: 88.3707 cm^3
• 极化性: 35.17184 Å^3
• 极化表面积: 89.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.4
• LOG S: -2.88
• 极化表面积: 89.7 Å^2
• 可自由旋转的化学键: 6