[(2-chloro-3,4-dimethoxyphenyl)methyl]({1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}methyl)methylamine

• ChemBase编号: 719525
• 分子式: C25H35ClN2O3
• 平均质量: 447.01
• 单一同位素质量: 446.23362067
• SMILES: c1(c(c(CN(CC2CCN(CCc3ccc(cc3)OC)CC2)C)ccc1OC)Cl)OC
• Canonical SMILES: COc1ccc(cc1)CCN1CCC(CC1)CN(Cc1ccc(c(c1Cl)OC)OC)C
• InChI: InChI=1S/C25H35ClN2O3/c1-27(18-21-7-10-23(30-3)25(31-4)24(21)26)17-20-12-15-28(16-13-20)14-11-19-5-8-22(29-2)9-6-19/h5-10,20H,11-18H2,1-4H3
• InChIKey: HBXANENNAGTEGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-chloro-3,4-dimethoxyphenyl)methyl]({1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}methyl)methylamine
• IUPAC传统名: [(2-chloro-3,4-dimethoxyphenyl)methyl]({1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}methyl)methylamine
• 别名: (2-chloro-3,4-dimethoxybenzyl)({1-[2-(4-methoxyphenyl)ethyl]-4-piperidinyl}methyl)methylamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.2034231
• LogD (pH = 7.4): 1.9396293
• Log P: 4.5462146
• 摩尔折射率: 128.4318 cm^3
• 极化性: 50.025925 Å^3
• 极化表面积: 34.17 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.88
• LOG S: -2.98
• 极化表面积: 34.17 Å^2
• 可自由旋转的化学键: 7