3-(2-methoxyphenyl)-1-[3-(4-{[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl}phenoxymethyl)piperidin-1-yl]propan-1-one

• ChemBase编号: 351248
• 分子式: C33H42N4O3
• 平均质量: 542.71158
• 单一同位素质量: 542.32569122
• SMILES: N1(C(=O)CCc2c(OC)cccc2)CC(COc2ccc(CN3CCN(Cc4cnccc4)CC3)cc2)CCC1
• Canonical SMILES: COc1ccccc1CCC(=O)N1CCCC(C1)COc1ccc(cc1)CN1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C33H42N4O3/c1-39-32-9-3-2-8-30(32)12-15-33(38)37-17-5-7-29(25-37)26-40-31-13-10-27(11-14-31)23-35-18-20-36(21-19-35)24-28-6-4-16-34-22-28/h2-4,6,8-11,13-14,16,22,29H,5,7,12,15,17-21,23-26H2,1H3
• InChIKey: LLERZYQJGBEDIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methoxyphenyl)-1-[3-(4-{[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl}phenoxymethyl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(2-methoxyphenyl)-1-[3-(4-{[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl}phenoxymethyl)piperidin-1-yl]propan-1-one
• 别名: 1-[4-({1-[3-(2-methoxyphenyl)propanoyl]-3-piperidinyl}methoxy)benzyl]-4-(3-pyridinylmethyl)piperazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.6627512
• LogD (pH = 7.4): 3.406369
• Log P: 3.9879868
• 摩尔折射率: 159.7973 cm^3
• 极化性: 62.24735 Å^3
• 极化表面积: 58.14 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.88
• LOG S: -3.85
• 极化表面积: 58.14 Å^2
• 可自由旋转的化学键: 10