4-{1-[4-(3-methoxyphenyl)phenyl]piperidin-4-yl}-1,2-dimethylpiperazine

• ChemBase编号: 735091
• 分子式: C24H33N3O
• 平均质量: 379.53832
• 单一同位素质量: 379.26236269
• SMILES: N1(CC(N(CC1)C)C)C1CCN(c2ccc(c3cc(OC)ccc3)cc2)CC1
• Canonical SMILES: COc1cccc(c1)c1ccc(cc1)N1CCC(CC1)N1CCN(C(C1)C)C
• InChI: InChI=1S/C24H33N3O/c1-19-18-27(16-15-25(19)2)23-11-13-26(14-12-23)22-9-7-20(8-10-22)21-5-4-6-24(17-21)28-3/h4-10,17,19,23H,11-16,18H2,1-3H3
• InChIKey: HJBAFFNSMJKJHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[4-(3-methoxyphenyl)phenyl]piperidin-4-yl}-1,2-dimethylpiperazine
• IUPAC传统名: 4-{1-[4-(3-methoxyphenyl)phenyl]piperidin-4-yl}-1,2-dimethylpiperazine
• 别名: 4-[1-(3'-methoxybiphenyl-4-yl)piperidin-4-yl]-1,2-dimethylpiperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.55034333
• LogD (pH = 7.4): 2.035766
• Log P: 3.8613446
• 摩尔折射率: 118.006 cm^3
• 极化性: 46.8785 Å^3
• 极化表面积: 18.95 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: 3
• 质子供体: 0
• Log P: 3.67
• LOG S: -4.09
• 极化表面积: 18.95 Å^2
• 可自由旋转的化学键: 4