N-(3,4-dimethoxyphenyl)-1-[1-(4-fluoro-2-methylphenyl)piperidin-4-yl]piperidin-3-amine

• ChemBase编号: 736308
• 分子式: C25H34FN3O2
• 平均质量: 427.5547632
• 单一同位素质量: 427.26350556
• SMILES: N1(C2CCN(c3c(cc(cc3)F)C)CC2)CC(Nc2cc(c(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(ccc1OC)NC1CCCN(C1)C1CCN(CC1)c1ccc(cc1C)F
• InChI: InChI=1S/C25H34FN3O2/c1-18-15-19(26)6-8-23(18)28-13-10-22(11-14-28)29-12-4-5-21(17-29)27-20-7-9-24(30-2)25(16-20)31-3/h6-9,15-16,21-22,27H,4-5,10-14,17H2,1-3H3
• InChIKey: PDKVZCBUOKCRFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dimethoxyphenyl)-1-[1-(4-fluoro-2-methylphenyl)piperidin-4-yl]piperidin-3-amine
• IUPAC传统名: N-(3,4-dimethoxyphenyl)-1-[1-(4-fluoro-2-methylphenyl)piperidin-4-yl]piperidin-3-amine
• 别名: N-(3,4-dimethoxyphenyl)-1'-(4-fluoro-2-methylphenyl)-1,4'-bipiperidin-3-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8653147
• LogD (pH = 7.4): 2.3084326
• Log P: 4.18894
• 摩尔折射率: 125.6157 cm^3
• 极化性: 47.1387 Å^3
• 极化表面积: 36.97 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: 3
• 质子供体: 1
• Log P: 5.0
• LOG S: -5.84
• 极化表面积: 36.97 Å^2
• 可自由旋转的化学键: 4