[(2-chloro-4,5-dimethoxyphenyl)methyl](methyl)({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)amine

• ChemBase编号: 373119
• 分子式: C22H31ClN2O3
• 平均质量: 406.94614
• 单一同位素质量: 406.20232054
• SMILES: c1(c(cc(c(c1)OC)OC)Cl)CN(CC1CCN(Cc2oc(cc2)C)CC1)C
• Canonical SMILES: COc1cc(CN(CC2CCN(CC2)Cc2ccc(o2)C)C)c(cc1OC)Cl
• InChI: InChI=1S/C22H31ClN2O3/c1-16-5-6-19(28-16)15-25-9-7-17(8-10-25)13-24(2)14-18-11-21(26-3)22(27-4)12-20(18)23/h5-6,11-12,17H,7-10,13-15H2,1-4H3
• InChIKey: GNBXPPHZBSFXIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-chloro-4,5-dimethoxyphenyl)methyl](methyl)({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)amine
• IUPAC传统名: [(2-chloro-4,5-dimethoxyphenyl)methyl](methyl)({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)amine
• 别名: (2-chloro-4,5-dimethoxybenzyl)methyl({1-[(5-methyl-2-furyl)methyl]-4-piperidinyl}methyl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.0858612
• LogD (pH = 7.4): 1.3861905
• Log P: 3.6750326
• 摩尔折射率: 114.7542 cm^3
• 极化性: 44.346657 Å^3
• 极化表面积: 38.08 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.56
• LOG S: -2.74
• 极化表面积: 38.08 Å^2
• 可自由旋转的化学键: 6