[(3-{[1-(2,5-dimethoxybenzoyl)piperidin-4-yl]oxy}-4-methoxyphenyl)methyl](methyl)(propan-2-yl)amine

• ChemBase编号: 408945
• 分子式: C26H36N2O5
• 平均质量: 456.57444
• 单一同位素质量: 456.26242226
• SMILES: c1(C(=O)N2CCC(Oc3c(ccc(c3)CN(C(C)C)C)OC)CC2)c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC1CCN(CC1)C(=O)c1cc(OC)ccc1OC)CN(C(C)C)C
• InChI: InChI=1S/C26H36N2O5/c1-18(2)27(3)17-19-7-9-24(32-6)25(15-19)33-20-11-13-28(14-12-20)26(29)22-16-21(30-4)8-10-23(22)31-5/h7-10,15-16,18,20H,11-14,17H2,1-6H3
• InChIKey: FKBCMZFMZHXPOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-{[1-(2,5-dimethoxybenzoyl)piperidin-4-yl]oxy}-4-methoxyphenyl)methyl](methyl)(propan-2-yl)amine
• IUPAC传统名: [(3-{[1-(2,5-dimethoxybenzoyl)piperidin-4-yl]oxy}-4-methoxyphenyl)methyl](isopropyl)methylamine
• 别名: (3-{[1-(2,5-dimethoxybenzoyl)-4-piperidinyl]oxy}-4-methoxybenzyl)isopropyl(methyl)amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.10227224
• LogD (pH = 7.4): 1.4173987
• Log P: 3.1652155
• 摩尔折射率: 130.0137 cm^3
• 极化性: 50.196827 Å^3
• 极化表面积: 60.47 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.18
• LOG S: -2.95
• 极化表面积: 60.47 Å^2
• 可自由旋转的化学键: 5