3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-(6-methylpyridazin-3-yl)piperidin-3-yl]propanoic acid

• ChemBase编号: 615079
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: N1(c2nnc(cc2)C)C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCC(=O)O
• Canonical SMILES: CN1CCN(CC1)[C@H]1CCN(C[C@H]1CCC(=O)O)c1ccc(nn1)C
• InChI: InChI=1S/C18H29N5O2/c1-14-3-5-17(20-19-14)23-8-7-16(15(13-23)4-6-18(24)25)22-11-9-21(2)10-12-22/h3,5,15-16H,4,6-13H2,1-2H3,(H,24,25)/t15-,16+/m1/s1
• InChIKey: BOKBXBMFEZVUMI-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-(6-methylpyridazin-3-yl)piperidin-3-yl]propanoic acid
• IUPAC传统名: 3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-(6-methylpyridazin-3-yl)piperidin-3-yl]propanoic acid
• 别名: 3-[(3R*,4S*)-4-(4-methylpiperazin-1-yl)-1-(6-methylpyridazin-3-yl)piperidin-3-yl]propanoic acid

理论计算性质

JChem

• Acid pKa: 3.6767507
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.2283292
• LogD (pH = 7.4): -2.209737
• Log P: -2.202946
• 摩尔折射率: 99.883 cm^3
• 极化性: 37.50519 Å^3
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.42
• LOG S: -3.44
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 5