1-(4-{3-[2-(3-methoxyphenyl)ethyl]piperidine-1-carbonyl}piperidin-1-yl)ethan-1-one

• ChemBase编号: 370587
• 分子式: C22H32N2O3
• 平均质量: 372.50108
• 单一同位素质量: 372.24129289
• SMILES: N1(C(=O)C2CCN(C(=O)C)CC2)CC(CCc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)CCC1CCCN(C1)C(=O)C1CCN(CC1)C(=O)C
• InChI: InChI=1S/C22H32N2O3/c1-17(25)23-13-10-20(11-14-23)22(26)24-12-4-6-19(16-24)9-8-18-5-3-7-21(15-18)27-2/h3,5,7,15,19-20H,4,6,8-14,16H2,1-2H3
• InChIKey: RWESNNLSWHGUKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{3-[2-(3-methoxyphenyl)ethyl]piperidine-1-carbonyl}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-{3-[2-(3-methoxyphenyl)ethyl]piperidine-1-carbonyl}piperidin-1-yl)ethanone
• 别名: 1-[(1-acetyl-4-piperidinyl)carbonyl]-3-[2-(3-methoxyphenyl)ethyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2111917
• LogD (pH = 7.4): 2.2111928
• Log P: 2.2111928
• 摩尔折射率: 106.6306 cm^3
• 极化性: 41.35191 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 1.02
• LOG S: -2.87
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4