3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-[(trimethyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl]propanoic acid

• ChemBase编号: 860694
• 分子式: C20H35N5O2
• 平均质量: 377.5242
• 单一同位素质量: 377.27907539
• SMILES: c1(c(n(nc1C)C)C)CN1C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCC(=O)O
• Canonical SMILES: CN1CCN(CC1)[C@H]1CCN(C[C@H]1CCC(=O)O)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C20H35N5O2/c1-15-18(16(2)23(4)21-15)14-24-8-7-19(17(13-24)5-6-20(26)27)25-11-9-22(3)10-12-25/h17,19H,5-14H2,1-4H3,(H,26,27)/t17-,19+/m1/s1
• InChIKey: FGPNUABSJZMBBH-MJGOQNOKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7376034
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.3931036
• LogD (pH = 7.4): -2.6627352
• Log P: -2.2713253
• 摩尔折射率: 120.0303 cm^3
• 极化性: 41.835197 Å^3
• 极化表面积: 64.84 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: 6
• 质子供体: 1
• Log P: 0.08
• LOG S: -4.09
• 极化表面积: 64.84 Å^2
• 可自由旋转的化学键: 6