{2-[(1H-imidazol-2-ylmethyl)({1-[(2-methoxyphenyl)methyl]piperidin-3-yl}methyl)amino]ethyl}dimethylamine

• ChemBase编号: 360782
• 分子式: C22H35N5O
• 平均质量: 385.5462
• 单一同位素质量: 385.28416077
• SMILES: n1c([nH]cc1)CN(CC1CN(Cc2c(OC)cccc2)CCC1)CCN(C)C
• Canonical SMILES: COc1ccccc1CN1CCCC(C1)CN(Cc1ncc[nH]1)CCN(C)C
• InChI: InChI=1S/C22H35N5O/c1-25(2)13-14-27(18-22-23-10-11-24-22)16-19-7-6-12-26(15-19)17-20-8-4-5-9-21(20)28-3/h4-5,8-11,19H,6-7,12-18H2,1-3H3,(H,23,24)
• InChIKey: RASDRIDZYOAOQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2-[(1H-imidazol-2-ylmethyl)({1-[(2-methoxyphenyl)methyl]piperidin-3-yl}methyl)amino]ethyl}dimethylamine
• IUPAC传统名: {2-[(1H-imidazol-2-ylmethyl)({1-[(2-methoxyphenyl)methyl]piperidin-3-yl}methyl)amino]ethyl}dimethylamine
• 别名: N-(1H-imidazol-2-ylmethyl)-N-{[1-(2-methoxybenzyl)-3-piperidinyl]methyl}-N',N'-dimethyl-1,2-ethanediamine

理论计算性质

JChem

• Acid pKa: 12.618704
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.994632
• LogD (pH = 7.4): -1.3325055
• Log P: 1.983749
• 摩尔折射率: 116.1477 cm^3
• 极化性: 45.217926 Å^3
• 极化表面积: 47.63 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: 1
• Log P: 3.24
• LOG S: -0.81
• 极化表面积: 47.63 Å^2
• 可自由旋转的化学键: 8