1-[(benzylcarbamoyl)methyl]-3-(cyclopropylmethyl)piperidine-3-carboxylic acid

• ChemBase编号: 358786
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: C1(C(=O)O)(CN(CC(=O)NCc2ccccc2)CCC1)CC1CC1
• Canonical SMILES: O=C(CN1CCCC(C1)(CC1CC1)C(=O)O)NCc1ccccc1
• InChI: InChI=1S/C19H26N2O3/c22-17(20-12-16-5-2-1-3-6-16)13-21-10-4-9-19(14-21,18(23)24)11-15-7-8-15/h1-3,5-6,15H,4,7-14H2,(H,20,22)(H,23,24)
• InChIKey: LHCXBNCAUNOFPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(benzylcarbamoyl)methyl]-3-(cyclopropylmethyl)piperidine-3-carboxylic acid
• IUPAC传统名: 1-[(benzylcarbamoyl)methyl]-3-(cyclopropylmethyl)piperidine-3-carboxylic acid
• 别名: 1-[2-(benzylamino)-2-oxoethyl]-3-(cyclopropylmethyl)-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.465719
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.41896582
• LogD (pH = 7.4): -0.44414556
• Log P: -0.41751412
• 摩尔折射率: 92.0815 cm^3
• 极化性: 36.056293 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.87
• LOG S: -4.06
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 7