3-(3-methoxybenzoyl)-1-[1-(propan-2-yl)piperidin-4-yl]piperidine

• ChemBase编号: 434779
• 分子式: C21H32N2O2
• 平均质量: 344.49098
• 单一同位素质量: 344.24637827
• SMILES: N1(CC(C(=O)c2cc(OC)ccc2)CCC1)C1CCN(CC1)C(C)C
• Canonical SMILES: COc1cccc(c1)C(=O)C1CCCN(C1)C1CCN(CC1)C(C)C
• InChI: InChI=1S/C21H32N2O2/c1-16(2)22-12-9-19(10-13-22)23-11-5-7-18(15-23)21(24)17-6-4-8-20(14-17)25-3/h4,6,8,14,16,18-19H,5,7,9-13,15H2,1-3H3
• InChIKey: YVNWRDOQNWWERF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methoxybenzoyl)-1-[1-(propan-2-yl)piperidin-4-yl]piperidine
• IUPAC传统名: 1-(1-isopropylpiperidin-4-yl)-3-(3-methoxybenzoyl)piperidine
• 别名: (1'-isopropyl-1,4'-bipiperidin-3-yl)(3-methoxyphenyl)methanone

理论计算性质

JChem

• Acid pKa: 16.350403
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.8190013
• LogD (pH = 7.4): 0.85882115
• Log P: 2.8159444
• 摩尔折射率: 103.1148 cm^3
• 极化性: 40.28696 Å^3
• 极化表面积: 32.78 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: 0
• Log P: 3.12
• LOG S: -1.79
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3