(3S,5R)-1-benzyl-5-(4-methylpiperazine-1-carbonyl)piperidine-3-carboxylic acid

• ChemBase编号: 376226
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: [C@@H]1(C(=O)N2CCN(CC2)C)C[C@H](C(=O)O)CN(C1)Cc1ccccc1
• Canonical SMILES: CN1CCN(CC1)C(=O)[C@@H]1C[C@@H](CN(C1)Cc1ccccc1)C(=O)O
• InChI: InChI=1S/C19H27N3O3/c1-20-7-9-22(10-8-20)18(23)16-11-17(19(24)25)14-21(13-16)12-15-5-3-2-4-6-15/h2-6,16-17H,7-14H2,1H3,(H,24,25)/t16-,17+/m1/s1
• InChIKey: WYXPKYZGBOLEID-SJORKVTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.465018
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.1673555
• LogD (pH = 7.4): -1.8495616
• Log P: -1.7673874
• 摩尔折射率: 96.5802 cm^3
• 极化性: 37.584564 Å^3
• 极化表面积: 64.09 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: 1.13
• LOG S: -2.68
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 4