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

• ChemBase编号: 657545
• 分子式: C25H35ClN2O3
• 平均质量: 447.01
• 单一同位素质量: 446.23362067
• SMILES: c1(c(c(CN(CC2CN(CCc3ccc(cc3)OC)CCC2)C)ccc1OC)Cl)OC
• Canonical SMILES: COc1ccc(cc1)CCN1CCCC(C1)CN(Cc1ccc(c(c1Cl)OC)OC)C
• InChI: InChI=1S/C25H35ClN2O3/c1-27(18-21-9-12-23(30-3)25(31-4)24(21)26)16-20-6-5-14-28(17-20)15-13-19-7-10-22(29-2)11-8-19/h7-12,20H,5-6,13-18H2,1-4H3
• InChIKey: ZWVDSOUOUWTXLT-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-3-yl}methyl)methylamine
• IUPAC传统名: [(2-chloro-3,4-dimethoxyphenyl)methyl]({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)methylamine
• 别名: (2-chloro-3,4-dimethoxybenzyl)({1-[2-(4-methoxyphenyl)ethyl]-3-piperidinyl}methyl)methylamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.03324331
• LogD (pH = 7.4): 2.2272863
• Log P: 4.5877714
• 摩尔折射率: 128.333 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: -3.08
• 极化表面积: 34.17 Å^2
• 可自由旋转的化学键: 7