3-[(3R,4S)-4-(dimethylamino)-1-{2-[methyl(pyridin-3-ylmethyl)amino]acetyl}piperidin-3-yl]propanoic acid

• ChemBase编号: 726765
• 分子式: C19H30N4O3
• 平均质量: 362.4665
• 单一同位素质量: 362.23179084
• SMILES: N1(C(=O)CN(Cc2cnccc2)C)C[C@H]([C@H](CC1)N(C)C)CCC(=O)O
• Canonical SMILES: CN(CC(=O)N1CC[C@@H]([C@@H](C1)CCC(=O)O)N(C)C)Cc1cccnc1
• InChI: InChI=1S/C19H30N4O3/c1-21(2)17-8-10-23(13-16(17)6-7-19(25)26)18(24)14-22(3)12-15-5-4-9-20-11-15/h4-5,9,11,16-17H,6-8,10,12-14H2,1-3H3,(H,25,26)/t16-,17+/m1/s1
• InChIKey: VQEAGYLVWPPTQC-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-4-(dimethylamino)-1-{2-[methyl(pyridin-3-ylmethyl)amino]acetyl}piperidin-3-yl]propanoic acid
• IUPAC传统名: 3-[(3R,4S)-4-(dimethylamino)-1-{2-[methyl(pyridin-3-ylmethyl)amino]acetyl}piperidin-3-yl]propanoic acid
• 别名: 3-{(3R*,4S*)-4-(dimethylamino)-1-[N-methyl-N-(pyridin-3-ylmethyl)glycyl]piperidin-3-yl}propanoic acid

理论计算性质

JChem

• Acid pKa: 4.1097097
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.1108074
• LogD (pH = 7.4): -2.9261034
• Log P: -2.867085
• 摩尔折射率: 100.8789 cm^3
• 极化性: 39.260323 Å^3
• 极化表面积: 76.98 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.43
• LOG S: -0.91
• 极化表面积: 76.98 Å^2
• 可自由旋转的化学键: 8