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

• ChemBase编号: 426488
• 分子式: C26H34N2O2
• 平均质量: 406.56036
• 单一同位素质量: 406.26202834
• SMILES: N1(CC(C(=O)c2cc(OC)ccc2)CCC1)C1CCN(CC1)CCc1ccccc1
• Canonical SMILES: COc1cccc(c1)C(=O)C1CCCN(C1)C1CCN(CC1)CCc1ccccc1
• InChI: InChI=1S/C26H34N2O2/c1-30-25-11-5-9-22(19-25)26(29)23-10-6-15-28(20-23)24-13-17-27(18-14-24)16-12-21-7-3-2-4-8-21/h2-5,7-9,11,19,23-24H,6,10,12-18,20H2,1H3
• InChIKey: XADLRCJPKYMMSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methoxybenzoyl)-1-[1-(2-phenylethyl)piperidin-4-yl]piperidine
• IUPAC传统名: 3-(3-methoxybenzoyl)-1-[1-(2-phenylethyl)piperidin-4-yl]piperidine
• 别名: (3-methoxyphenyl)[1'-(2-phenylethyl)-1,4'-bipiperidin-3-yl]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): -0.46239546
• LogD (pH = 7.4): 2.1515367
• Log P: 4.055696
• 摩尔折射率: 123.315 cm^3
• 极化性: 47.984467 Å^3
• 极化表面积: 32.78 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: 0
• Log P: 4.38
• LOG S: -3.39
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6