1-methyl-4-(1-methyl-4-phenylpiperidine-4-carbonyl)piperazine-2-carboxylic acid

• ChemBase编号: 858613
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: N1(C(=O)C2(CCN(CC2)C)c2ccccc2)CC(N(CC1)C)C(=O)O
• Canonical SMILES: CN1CCC(CC1)(c1ccccc1)C(=O)N1CCN(C(C1)C(=O)O)C
• InChI: InChI=1S/C19H27N3O3/c1-20-10-8-19(9-11-20,15-6-4-3-5-7-15)18(25)22-13-12-21(2)16(14-22)17(23)24/h3-7,16H,8-14H2,1-2H3,(H,23,24)
• InChIKey: QKHYAVORZHXZCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-(1-methyl-4-phenylpiperidine-4-carbonyl)piperazine-2-carboxylic acid
• IUPAC传统名: 1-methyl-4-(1-methyl-4-phenylpiperidine-4-carbonyl)piperazine-2-carboxylic acid
• 别名: 1-methyl-4-[(1-methyl-4-phenylpiperidin-4-yl)carbonyl]piperazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2425978
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0402305
• LogD (pH = 7.4): -1.6200895
• Log P: -1.6241472
• 摩尔折射率: 96.4616 cm^3
• 极化性: 37.5845 Å^3
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.27
• LOG S: -4.87
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 3