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

• ChemBase编号: 859822
• 分子式: C19H26N2O4S
• 平均质量: 378.48574
• 单一同位素质量: 378.16132832
• SMILES: S(=O)(=O)(NCC1CN(Cc2oc(cc2)C)CCC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)NCC1CCCN(C1)Cc1ccc(o1)C
• InChI: InChI=1S/C19H26N2O4S/c1-15-5-6-18(25-15)14-21-11-3-4-16(13-21)12-20-26(22,23)19-9-7-17(24-2)8-10-19/h5-10,16,20H,3-4,11-14H2,1-2H3
• InChIKey: FTUXJDNCSVUYSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-N-({1-[(5-methylfuran-2-yl)methyl]piperidin-3-yl}methyl)benzene-1-sulfonamide
• IUPAC传统名: 4-methoxy-N-({1-[(5-methylfuran-2-yl)methyl]piperidin-3-yl}methyl)benzenesulfonamide
• 别名: 4-methoxy-N-({1-[(5-methyl-2-furyl)methyl]-3-piperidinyl}methyl)benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.453602
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.12754236
• LogD (pH = 7.4): 1.6050397
• Log P: 2.1585262
• 摩尔折射率: 101.8993 cm^3
• 极化性: 40.042187 Å^3
• 极化表面积: 71.78 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: 6
• 质子供体: 1
• Log P: 3.34
• LOG S: -3.04
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 5