N-[3-(dimethylamino)propyl]-N-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-3-amine

• ChemBase编号: 771980
• 分子式: C21H37N3O3
• 平均质量: 379.53678
• 单一同位素质量: 379.28349206
• SMILES: c1(c(cc(cc1OC)CN1CC(N(CCCN(C)C)C)CCC1)OC)OC
• Canonical SMILES: COc1cc(CN2CCCC(C2)N(CCCN(C)C)C)cc(c1OC)OC
• InChI: InChI=1S/C21H37N3O3/c1-22(2)10-8-11-23(3)18-9-7-12-24(16-18)15-17-13-19(25-4)21(27-6)20(14-17)26-5/h13-14,18H,7-12,15-16H2,1-6H3
• InChIKey: DQMPLFFARQDGPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(dimethylamino)propyl]-N-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-3-amine
• IUPAC传统名: N-[3-(dimethylamino)propyl]-N-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-3-amine
• 别名: N,N,N'-trimethyl-N'-[1-(3,4,5-trimethoxybenzyl)-3-piperidinyl]-1,3-propanediamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -3.9731119
• LogD (pH = 7.4): -1.2621411
• Log P: 2.0044422
• 摩尔折射率: 112.1051 cm^3
• 极化性: 43.833717 Å^3
• 极化表面积: 37.41 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: 6
• 质子供体: 0
• Log P: 2.97
• LOG S: 0.07
• 极化表面积: 37.41 Å^2
• 可自由旋转的化学键: 6