1-phenyl-N-[(1S,2R)-2-{[1-(propan-2-yl)piperidin-4-yl]amino}cyclobutyl]methanesulfonamide

• ChemBase编号: 610597
• 分子式: C19H31N3O2S
• 平均质量: 365.53334
• 单一同位素质量: 365.21369825
• SMILES: S(=O)(=O)(N[C@@H]1[C@H](NC2CCN(CC2)C(C)C)CC1)Cc1ccccc1
• Canonical SMILES: CC(N1CCC(CC1)N[C@@H]1CC[C@@H]1NS(=O)(=O)Cc1ccccc1)C
• InChI: InChI=1S/C19H31N3O2S/c1-15(2)22-12-10-17(11-13-22)20-18-8-9-19(18)21-25(23,24)14-16-6-4-3-5-7-16/h3-7,15,17-21H,8-14H2,1-2H3/t18-,19+/m1/s1
• InChIKey: AMWPAISPEIZOMY-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: 1-phenyl-N-[(1S,2R)-2-{[1-(propan-2-yl)piperidin-4-yl]amino}cyclobutyl]methanesulfonamide
• IUPAC传统名: N-[(1S,2R)-2-[(1-isopropylpiperidin-4-yl)amino]cyclobutyl]-1-phenylmethanesulfonamide
• 别名: N-{(1S*,2R*)-2-[(1-isopropyl-4-piperidinyl)amino]cyclobutyl}-1-phenylmethanesulfonamide

理论计算性质

Provided by Chembridge

• 质子供体: 2
• Log P: 1.95
• LOG S: -2.52
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4

JChem

• LogD (pH = 5.5): -3.7079623
• LogD (pH = 7.4): -1.1408392
• Log P: 1.1493045
• 摩尔折射率: 101.9243 cm^3
• 极化性: 41.1694 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 10.588265
• 质子受体: 4
• 质子供体: 2