3-{[(3S,4S)-4-(dimethylamino)-3-hydroxypiperidin-1-yl]sulfonyl}-N-(prop-2-en-1-yl)benzamide

• ChemBase编号: 500484
• 分子式: C17H25N3O4S
• 平均质量: 367.4631
• 单一同位素质量: 367.1565773
• SMILES: S(=O)(=O)(N1C[C@@H]([C@H](CC1)N(C)C)O)c1cc(C(=O)NCC=C)ccc1
• Canonical SMILES: C=CCNC(=O)c1cccc(c1)S(=O)(=O)N1CC[C@@H]([C@H](C1)O)N(C)C
• InChI: InChI=1S/C17H25N3O4S/c1-4-9-18-17(22)13-6-5-7-14(11-13)25(23,24)20-10-8-15(19(2)3)16(21)12-20/h4-7,11,15-16,21H,1,8-10,12H2,2-3H3,(H,18,22)/t15-,16-/m0/s1
• InChIKey: LHHMMKVZJSKIAJ-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(3S,4S)-4-(dimethylamino)-3-hydroxypiperidin-1-yl]sulfonyl}-N-(prop-2-en-1-yl)benzamide
• IUPAC传统名: 3-[(3S,4S)-4-(dimethylamino)-3-hydroxypiperidin-1-ylsulfonyl]-N-(prop-2-en-1-yl)benzamide
• 别名: N-allyl-3-{[(3S*,4S*)-4-(dimethylamino)-3-hydroxypiperidin-1-yl]sulfonyl}benzamide

理论计算性质

JChem

• Acid pKa: 13.788026
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.095705
• LogD (pH = 7.4): -1.5720159
• Log P: 0.16870634
• 摩尔折射率: 97.6953 cm^3
• 极化性: 38.057804 Å^3
• 极化表面积: 89.95 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: 5
• 质子供体: 2
• Log P: 0.75
• LOG S: -2.52
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 5