3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-(pyridin-2-yl)piperidin-3-yl]propanoic acid

• ChemBase编号: 390605
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: N1(C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCC(=O)O)c1ncccc1
• Canonical SMILES: CN1CCN(CC1)[C@H]1CCN(C[C@H]1CCC(=O)O)c1ccccn1
• InChI: InChI=1S/C18H28N4O2/c1-20-10-12-21(13-11-20)16-7-9-22(17-4-2-3-8-19-17)14-15(16)5-6-18(23)24/h2-4,8,15-16H,5-7,9-14H2,1H3,(H,23,24)/t15-,16+/m1/s1
• InChIKey: RPAISVIKPYQDPK-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-(pyridin-2-yl)piperidin-3-yl]propanoic acid
• IUPAC传统名: 3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-(pyridin-2-yl)piperidin-3-yl]propanoic acid
• 别名: 3-[(3R*,4S*)-4-(4-methylpiperazin-1-yl)-1-pyridin-2-ylpiperidin-3-yl]propanoic acid

理论计算性质

JChem

• Acid pKa: 3.9537296
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.089298
• LogD (pH = 7.4): -1.3729484
• Log P: -1.3832624
• 摩尔折射率: 95.4282 cm^3
• 极化性: 36.617283 Å^3
• 极化表面积: 59.91 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: 5
• 质子供体: 1
• Log P: 0.24
• LOG S: -3.9
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 5