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

• ChemBase编号: 502650
• 分子式: C25H32N2O3
• 平均质量: 408.53318
• 单一同位素质量: 408.24129289
• SMILES: N1(CC(C(=O)c2cc(OC)ccc2)CCC1)C1CCN(c2c(OC)cccc2)CC1
• Canonical SMILES: COc1cccc(c1)C(=O)C1CCCN(C1)C1CCN(CC1)c1ccccc1OC
• InChI: InChI=1S/C25H32N2O3/c1-29-22-9-5-7-19(17-22)25(28)20-8-6-14-27(18-20)21-12-15-26(16-13-21)23-10-3-4-11-24(23)30-2/h3-5,7,9-11,17,20-21H,6,8,12-16,18H2,1-2H3
• InChIKey: OBKWHCDMAKAUTN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.350403
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.7732911
• LogD (pH = 7.4): 2.488447
• Log P: 3.7760105
• 摩尔折射率: 120.9091 cm^3
• 极化性: 46.4821 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.59
• LOG S: -4.28
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 4