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

• ChemBase编号: 596509
• 分子式: C22H31N3O4
• 平均质量: 401.49924
• 单一同位素质量: 401.23145649
• SMILES: N1(C(=O)c2cc(C(=O)C)ccc2)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)C(=O)c1cccc(c1)C(=O)C
• InChI: InChI=1S/C22H31N3O4/c1-16(26)17-4-3-5-18(14-17)22(29)25-9-8-20(19(15-25)6-7-21(27)28)24-12-10-23(2)11-13-24/h3-5,14,19-20H,6-13,15H2,1-2H3,(H,27,28)/t19-,20+/m1/s1
• InChIKey: AJJOZYHIDRJZFO-UXHICEINSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.6859617
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.9801509
• LogD (pH = 7.4): -2.0155237
• Log P: -1.9766502
• 摩尔折射率: 112.1176 cm^3
• 极化性: 42.955917 Å^3
• 极化表面积: 81.16 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: -3.1
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 6