1-{4-[3-(3-methoxybenzoyl)piperidin-1-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 495490
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: N1(CC(C(=O)c2cc(OC)ccc2)CCC1)C1CCN(C(=O)C)CC1
• Canonical SMILES: COc1cccc(c1)C(=O)C1CCCN(C1)C1CCN(CC1)C(=O)C
• InChI: InChI=1S/C20H28N2O3/c1-15(23)21-11-8-18(9-12-21)22-10-4-6-17(14-22)20(24)16-5-3-7-19(13-16)25-2/h3,5,7,13,17-18H,4,6,8-12,14H2,1-2H3
• InChIKey: BZYCVBKFRXWVAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[3-(3-methoxybenzoyl)piperidin-1-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 1-{4-[3-(3-methoxybenzoyl)piperidin-1-yl]piperidin-1-yl}ethanone
• 别名: (1'-acetyl-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): -1.6103555
• LogD (pH = 7.4): 0.1399542
• Log P: 1.2694558
• 摩尔折射率: 98.2186 cm^3
• 极化性: 38.11493 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.05
• LOG S: -1.14
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3