{[1-(2-methoxyethyl)piperidin-4-yl]methyl}[(1-methyl-1H-imidazol-2-yl)methyl](pyridin-4-ylmethyl)amine

• ChemBase编号: 755539
• 分子式: C20H31N5O
• 平均质量: 357.49304
• 单一同位素质量: 357.25286064
• SMILES: c1(n(ccn1)C)CN(Cc1ccncc1)CC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN(Cc1nccn1C)Cc1ccncc1
• InChI: InChI=1S/C20H31N5O/c1-23-12-9-22-20(23)17-25(15-18-3-7-21-8-4-18)16-19-5-10-24(11-6-19)13-14-26-2/h3-4,7-9,12,19H,5-6,10-11,13-17H2,1-2H3
• InChIKey: ONKVQWMLDDKLFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(2-methoxyethyl)piperidin-4-yl]methyl}[(1-methyl-1H-imidazol-2-yl)methyl](pyridin-4-ylmethyl)amine
• IUPAC传统名: {[1-(2-methoxyethyl)piperidin-4-yl]methyl}[(1-methylimidazol-2-yl)methyl](pyridin-4-ylmethyl)amine
• 别名: 1-[1-(2-methoxyethyl)-4-piperidinyl]-N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-(4-pyridinylmethyl)methanamine

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 8
• 质子受体: 6
• 质子供体: 0
• Log P: 0.81
• LOG S: -0.37
• 极化表面积: 46.42 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.605652
• LogD (pH = 7.4): -0.80425054
• Log P: 1.0402471
• 摩尔折射率: 105.5475 cm^3
• 极化性: 40.870155 Å^3
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 9