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

• ChemBase编号: 732416
• 分子式: C19H29ClN4O2
• 平均质量: 380.91216
• 单一同位素质量: 380.19790387
• SMILES: N1([C@@H]2[C@@H](CN(CC2)Cc2cnc(Cl)cc2)CCC(=O)O)CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)[C@H]1CCN(C[C@H]1CCC(=O)O)Cc1ccc(nc1)Cl
• InChI: InChI=1S/C19H29ClN4O2/c1-22-8-10-24(11-9-22)17-6-7-23(14-16(17)3-5-19(25)26)13-15-2-4-18(20)21-12-15/h2,4,12,16-17H,3,5-11,13-14H2,1H3,(H,25,26)/t16-,17+/m1/s1
• InChIKey: PFKXEAFPFSSVEJ-SJORKVTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.8011302
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.8906133
• LogD (pH = 7.4): -1.4640487
• Log P: -1.3628632
• 摩尔折射率: 105.0949 cm^3
• 极化性: 40.778637 Å^3
• 极化表面积: 59.91 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: 0.39
• LOG S: -4.38
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 6