ethyl 1-[(3-chloro-4-hydroxyphenyl)methyl]-4-(cyclopropylmethyl)piperidine-4-carboxylate

• ChemBase编号: 710588
• 分子式: C19H26ClNO3
• 平均质量: 351.86764
• 单一同位素质量: 351.16012138
• SMILES: C1(C(=O)OCC)(CC2CC2)CCN(Cc2cc(c(cc2)O)Cl)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1ccc(c(c1)Cl)O)CC1CC1
• InChI: InChI=1S/C19H26ClNO3/c1-2-24-18(23)19(12-14-3-4-14)7-9-21(10-8-19)13-15-5-6-17(22)16(20)11-15/h5-6,11,14,22H,2-4,7-10,12-13H2,1H3
• InChIKey: LFNGTURJUBBLDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(3-chloro-4-hydroxyphenyl)methyl]-4-(cyclopropylmethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[(3-chloro-4-hydroxyphenyl)methyl]-4-(cyclopropylmethyl)piperidine-4-carboxylate
• 别名: ethyl 1-(3-chloro-4-hydroxybenzyl)-4-(cyclopropylmethyl)-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 8.03954
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2146416
• LogD (pH = 7.4): 3.6694932
• Log P: 3.6356962
• 摩尔折射率: 95.7354 cm^3
• 极化性: 37.594425 Å^3
• 极化表面积: 49.77 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: 1
• Log P: 4.06
• LOG S: -3.74
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5