3-(cyclopropylmethyl)-1-[2-(morpholin-4-yl)benzoyl]piperidine-3-carboxylic acid

• ChemBase编号: 433985
• 分子式: C21H28N2O4
• 平均质量: 372.45802
• 单一同位素质量: 372.20490739
• SMILES: C(=O)(c1c(N2CCOCC2)cccc1)N1CC(C(=O)O)(CC2CC2)CCC1
• Canonical SMILES: OC(=O)C1(CCCN(C1)C(=O)c1ccccc1N1CCOCC1)CC1CC1
• InChI: InChI=1S/C21H28N2O4/c24-19(17-4-1-2-5-18(17)22-10-12-27-13-11-22)23-9-3-8-21(15-23,20(25)26)14-16-6-7-16/h1-2,4-5,16H,3,6-15H2,(H,25,26)
• InChIKey: ZDLZYICLIOKCKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(cyclopropylmethyl)-1-[2-(morpholin-4-yl)benzoyl]piperidine-3-carboxylic acid
• IUPAC传统名: 3-(cyclopropylmethyl)-1-[2-(morpholin-4-yl)benzoyl]piperidine-3-carboxylic acid
• 别名: 3-(cyclopropylmethyl)-1-(2-morpholin-4-ylbenzoyl)piperidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.2341
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3717661
• LogD (pH = 7.4): -0.35173002
• Log P: 2.6582446
• 摩尔折射率: 103.1102 cm^3
• 极化性: 39.12711 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.86
• LOG S: -2.65
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5