3-(4,4-difluoropiperidine-1-carbonyl)-N-[(3R)-pyrrolidin-3-yl]benzene-1-sulfonamide

• ChemBase编号: 864632
• 分子式: C16H21F2N3O3S
• 平均质量: 373.4180464
• 单一同位素质量: 373.12716899
• SMILES: S(=O)(=O)(N[C@@H]1CCNC1)c1cc(C(=O)N2CCC(CC2)(F)F)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)N[C@H]1CNCC1)N1CCC(CC1)(F)F
• InChI: InChI=1S/C16H21F2N3O3S/c17-16(18)5-8-21(9-6-16)15(22)12-2-1-3-14(10-12)25(23,24)20-13-4-7-19-11-13/h1-3,10,13,19-20H,4-9,11H2/t13-/m1/s1
• InChIKey: LMQYWOHSDWMTLR-CYBMUJFWSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4,4-difluoropiperidine-1-carbonyl)-N-[(3R)-pyrrolidin-3-yl]benzene-1-sulfonamide
• IUPAC传统名: 3-(4,4-difluoropiperidine-1-carbonyl)-N-[(3R)-pyrrolidin-3-yl]benzenesulfonamide
• 别名: 3-[(4,4-difluoropiperidin-1-yl)carbonyl]-N-[(3R)-pyrrolidin-3-yl]benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.142719
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.4484081
• LogD (pH = 7.4): -1.561236
• Log P: 0.25586325
• 摩尔折射率: 88.878 cm^3
• 极化性: 34.662987 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.15
• LOG S: -3.1
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 3