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

• ChemBase编号: 387492
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: N1(C(=O)NCCc2ccccc2)C[C@H]([C@H](CC1)N(C)C)CCC(=O)O
• Canonical SMILES: OC(=O)CC[C@@H]1CN(CC[C@@H]1N(C)C)C(=O)NCCc1ccccc1
• InChI: InChI=1S/C19H29N3O3/c1-21(2)17-11-13-22(14-16(17)8-9-18(23)24)19(25)20-12-10-15-6-4-3-5-7-15/h3-7,16-17H,8-14H2,1-2H3,(H,20,25)(H,23,24)/t16-,17+/m1/s1
• InChIKey: AGPHSNBYAUYYSA-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-4-(dimethylamino)-1-[(2-phenylethyl)carbamoyl]piperidin-3-yl]propanoic acid
• IUPAC传统名: 3-[(3R,4S)-4-(dimethylamino)-1-[(2-phenylethyl)carbamoyl]piperidin-3-yl]propanoic acid
• 别名: 3-((3R*,4S*)-4-(dimethylamino)-1-{[(2-phenylethyl)amino]carbonyl}piperidin-3-yl)propanoic acid

理论计算性质

JChem

• Acid pKa: 4.2959566
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3567418
• LogD (pH = 7.4): -1.3363168
• Log P: -1.3361057
• 摩尔折射率: 97.9352 cm^3
• 极化性: 37.925037 Å^3
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.12
• LOG S: -3.54
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 7