({1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl}methyl)[(3-methoxyphenyl)methyl]methylamine

• ChemBase编号: 545522
• 分子式: C23H31FN2O
• 平均质量: 370.5034432
• 单一同位素质量: 370.24204184
• SMILES: N1(CC(CN(Cc2cc(OC)ccc2)C)CCC1)CCc1c(F)cccc1
• Canonical SMILES: COc1cccc(c1)CN(CC1CCCN(C1)CCc1ccccc1F)C
• InChI: InChI=1S/C23H31FN2O/c1-25(16-19-7-5-10-22(15-19)27-2)17-20-8-6-13-26(18-20)14-12-21-9-3-4-11-23(21)24/h3-5,7,9-11,15,20H,6,8,12-14,16-18H2,1-2H3
• InChIKey: JNSWXBVZXPNJOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl}methyl)[(3-methoxyphenyl)methyl]methylamine
• IUPAC传统名: ({1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl}methyl)[(3-methoxyphenyl)methyl]methylamine
• 别名: ({1-[2-(2-fluorophenyl)ethyl]-3-piperidinyl}methyl)(3-methoxybenzyl)methylamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.8548504
• LogD (pH = 7.4): 1.8901403
• Log P: 4.441771
• 摩尔折射率: 110.8182 cm^3
• 极化性: 42.76173 Å^3
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.64
• LOG S: -3.23
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 7