N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-[(1-methyl-1H-imidazol-2-yl)methyl]piperidin-3-amine

• ChemBase编号: 449166
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: c1(n(ccn1)C)CN1CC(N(CCc2cc(c(cc2)OC)OC)C)CCC1
• Canonical SMILES: COc1cc(CCN(C2CCCN(C2)Cc2nccn2C)C)ccc1OC
• InChI: InChI=1S/C21H32N4O2/c1-23(12-9-17-7-8-19(26-3)20(14-17)27-4)18-6-5-11-25(15-18)16-21-22-10-13-24(21)2/h7-8,10,13-14,18H,5-6,9,11-12,15-16H2,1-4H3
• InChIKey: XYVIJZXPRPOOHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-[(1-methyl-1H-imidazol-2-yl)methyl]piperidin-3-amine
• IUPAC传统名: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-[(1-methylimidazol-2-yl)methyl]piperidin-3-amine
• 别名: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-[(1-methyl-1H-imidazol-2-yl)methyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.6765264
• LogD (pH = 7.4): 0.113337204
• Log P: 2.2750158
• 摩尔折射率: 109.3035 cm^3
• 极化性: 42.35413 Å^3
• 极化表面积: 42.76 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: 6
• 质子供体: 0
• Log P: 2.46
• LOG S: -2.23
• 极化表面积: 42.76 Å^2
• 可自由旋转的化学键: 6