N-[(1,2-dimethyl-1H-imidazol-5-yl)methyl]-1-[(3-methoxyphenyl)methyl]piperidin-3-amine

• ChemBase编号: 520714
• 分子式: C19H28N4O
• 平均质量: 328.45182
• 单一同位素质量: 328.22631154
• SMILES: n1(c(cnc1C)CNC1CN(Cc2cc(OC)ccc2)CCC1)C
• Canonical SMILES: COc1cccc(c1)CN1CCCC(C1)NCc1cnc(n1C)C
• InChI: InChI=1S/C19H28N4O/c1-15-20-11-18(22(15)2)12-21-17-7-5-9-23(14-17)13-16-6-4-8-19(10-16)24-3/h4,6,8,10-11,17,21H,5,7,9,12-14H2,1-3H3
• InChIKey: ZGPQSSGGMHYGGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,2-dimethyl-1H-imidazol-5-yl)methyl]-1-[(3-methoxyphenyl)methyl]piperidin-3-amine
• IUPAC传统名: N-[(2,3-dimethylimidazol-4-yl)methyl]-1-[(3-methoxyphenyl)methyl]piperidin-3-amine
• 别名: N-[(1,2-dimethyl-1H-imidazol-5-yl)methyl]-1-(3-methoxybenzyl)-3-piperidinamine

理论计算性质

JChem

• 极化表面积: 42.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1063685
• LogD (pH = 7.4): 0.33272365
• Log P: 1.7308774
• 摩尔折射率: 97.7818 cm^3
• 极化性: 37.997208 Å^3

Provided by Chembridge

• 极化表面积: 42.32 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: 2.23
• LOG S: -2.17