(3S,5R)-1-[2-(2-methylphenyl)acetyl]-5-(4-methylpiperazine-1-carbonyl)piperidine-3-carboxylic acid

• ChemBase编号: 383163
• 分子式: C21H29N3O4
• 平均质量: 387.47266
• 单一同位素质量: 387.21580642
• SMILES: [C@H]1(C(=O)N2CCN(CC2)C)CN(C(=O)Cc2c(C)cccc2)C[C@H](C1)C(=O)O
• Canonical SMILES: CN1CCN(CC1)C(=O)[C@@H]1C[C@@H](CN(C1)C(=O)Cc1ccccc1C)C(=O)O
• InChI: InChI=1S/C21H29N3O4/c1-15-5-3-4-6-16(15)12-19(25)24-13-17(11-18(14-24)21(27)28)20(26)23-9-7-22(2)8-10-23/h3-6,17-18H,7-14H2,1-2H3,(H,27,28)/t17-,18+/m1/s1
• InChIKey: VXSIEONGSRDJAK-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (3S,5R)-1-[2-(2-methylphenyl)acetyl]-5-(4-methylpiperazine-1-carbonyl)piperidine-3-carboxylic acid
• IUPAC传统名: (3S,5R)-1-[2-(2-methylphenyl)acetyl]-5-(4-methylpiperazine-1-carbonyl)piperidine-3-carboxylic acid
• 别名: (3S*,5R*)-1-[(2-methylphenyl)acetyl]-5-[(4-methyl-1-piperazinyl)carbonyl]-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.0479035
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6677852
• LogD (pH = 7.4): -2.1293962
• Log P: -1.6857684
• 摩尔折射率: 106.0019 cm^3
• 极化性: 40.894817 Å^3
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.17
• LOG S: -3.02
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 4