3-[(3R,4S)-4-(dimethylamino)-1-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}piperidin-3-yl]propanoic acid

• ChemBase编号: 661064
• 分子式: C18H32N4O2
• 平均质量: 336.47228
• 单一同位素质量: 336.25252628
• SMILES: n1c(cc([nH]1)CC(C)C)CN1C[C@H]([C@H](CC1)N(C)C)CCC(=O)O
• Canonical SMILES: CC(Cc1[nH]nc(c1)CN1CC[C@@H]([C@@H](C1)CCC(=O)O)N(C)C)C
• InChI: InChI=1S/C18H32N4O2/c1-13(2)9-15-10-16(20-19-15)12-22-8-7-17(21(3)4)14(11-22)5-6-18(23)24/h10,13-14,17H,5-9,11-12H2,1-4H3,(H,19,20)(H,23,24)/t14-,17+/m1/s1
• InChIKey: DKPNAKUKZDOAJX-PBHICJAKSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-4-(dimethylamino)-1-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}piperidin-3-yl]propanoic acid
• IUPAC传统名: 3-[(3R,4S)-4-(dimethylamino)-1-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}piperidin-3-yl]propanoic acid
• 别名: 3-{(3R*,4S*)-4-(dimethylamino)-1-[(5-isobutyl-1H-pyrazol-3-yl)methyl]piperidin-3-yl}propanoic acid

理论计算性质

JChem

• Acid pKa: 3.922249
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5279909
• LogD (pH = 7.4): -0.91913444
• Log P: -0.90772855
• 摩尔折射率: 97.3241 cm^3
• 极化性: 37.51311 Å^3
• 极化表面积: 72.46 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: 5
• 质子供体: 2
• Log P: 1.85
• LOG S: -5.3
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 8