{1-[3-(4-tert-butylbenzoyl)piperidine-1-carbonyl]cyclopropyl}methanol

• ChemBase编号: 676911
• 分子式: C21H29NO3
• 平均质量: 343.45986
• 单一同位素质量: 343.21474379
• SMILES: C1(C(=O)N2CC(C(=O)c3ccc(C(C)(C)C)cc3)CCC2)(CC1)CO
• Canonical SMILES: OCC1(CC1)C(=O)N1CCCC(C1)C(=O)c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C21H29NO3/c1-20(2,3)17-8-6-15(7-9-17)18(24)16-5-4-12-22(13-16)19(25)21(14-23)10-11-21/h6-9,16,23H,4-5,10-14H2,1-3H3
• InChIKey: YBDWYPDCQMEXFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[3-(4-tert-butylbenzoyl)piperidine-1-carbonyl]cyclopropyl}methanol
• IUPAC传统名: {1-[3-(4-tert-butylbenzoyl)piperidine-1-carbonyl]cyclopropyl}methanol
• 别名: (4-tert-butylphenyl)(1-{[1-(hydroxymethyl)cyclopropyl]carbonyl}piperidin-3-yl)methanone

理论计算性质

Provided by Chembridge

• LOG S: -4.03
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1
• Log P: 2.72

JChem

• 摩尔折射率: 98.6451 cm^3
• 极化性: 38.29301 Å^3
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.899997
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0004165
• LogD (pH = 7.4): 3.0004165
• Log P: 3.0004165