(1-{1-[(4-fluoro-3-methoxyphenyl)methyl]piperidin-4-yl}-2-phenylethyl)(2-methoxyethyl)(pyridin-2-ylmethyl)amine

• ChemBase编号: 712866
• 分子式: C30H38FN3O2
• 平均质量: 491.6400232
• 单一同位素质量: 491.29480569
• SMILES: N(C(C1CCN(Cc2cc(c(cc2)F)OC)CC1)Cc1ccccc1)(Cc1ncccc1)CCOC
• Canonical SMILES: COCCN(C(C1CCN(CC1)Cc1ccc(c(c1)OC)F)Cc1ccccc1)Cc1ccccn1
• InChI: InChI=1S/C30H38FN3O2/c1-35-19-18-34(23-27-10-6-7-15-32-27)29(20-24-8-4-3-5-9-24)26-13-16-33(17-14-26)22-25-11-12-28(31)30(21-25)36-2/h3-12,15,21,26,29H,13-14,16-20,22-23H2,1-2H3
• InChIKey: PMTLZWIJVPSWSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{1-[(4-fluoro-3-methoxyphenyl)methyl]piperidin-4-yl}-2-phenylethyl)(2-methoxyethyl)(pyridin-2-ylmethyl)amine
• IUPAC传统名: (1-{1-[(4-fluoro-3-methoxyphenyl)methyl]piperidin-4-yl}-2-phenylethyl)(2-methoxyethyl)(pyridin-2-ylmethyl)amine
• 别名: 1-[1-(4-fluoro-3-methoxybenzyl)-4-piperidinyl]-N-(2-methoxyethyl)-2-phenyl-N-(2-pyridinylmethyl)ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.6960073
• LogD (pH = 7.4): 2.7545028
• Log P: 5.0012784
• 摩尔折射率: 143.5642 cm^3
• 极化性: 55.825237 Å^3
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.92
• LOG S: -2.98
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 10