3-[(3R,4S)-4-(dimethylamino)-1-[4-(propan-2-yl)benzenesulfonyl]piperidin-3-yl]propanoic acid

• ChemBase编号: 449333
• 分子式: C19H30N2O4S
• 平均质量: 382.5175
• 单一同位素质量: 382.19262845
• SMILES: S(=O)(=O)(N1C[C@H]([C@H](CC1)N(C)C)CCC(=O)O)c1ccc(cc1)C(C)C
• Canonical SMILES: OC(=O)CC[C@@H]1CN(CC[C@@H]1N(C)C)S(=O)(=O)c1ccc(cc1)C(C)C
• InChI: InChI=1S/C19H30N2O4S/c1-14(2)15-5-8-17(9-6-15)26(24,25)21-12-11-18(20(3)4)16(13-21)7-10-19(22)23/h5-6,8-9,14,16,18H,7,10-13H2,1-4H3,(H,22,23)/t16-,18+/m1/s1
• InChIKey: VXJCTGHLVLTJPD-AEFFLSMTSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-4-(dimethylamino)-1-[4-(propan-2-yl)benzenesulfonyl]piperidin-3-yl]propanoic acid
• IUPAC传统名: 3-[(3R,4S)-4-(dimethylamino)-1-(4-isopropylbenzenesulfonyl)piperidin-3-yl]propanoic acid
• 别名: 3-{(3R*,4S*)-4-(dimethylamino)-1-[(4-isopropylphenyl)sulfonyl]piperidin-3-yl}propanoic acid

理论计算性质

JChem

• Acid pKa: 3.6275132
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.38889498
• LogD (pH = 7.4): -0.38521233
• Log P: -0.384661
• 摩尔折射率: 102.935 cm^3
• 极化性: 40.78659 Å^3
• 极化表面积: 77.92 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: 5
• 质子供体: 1
• Log P: 3.02
• LOG S: -6.64
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 6