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

• ChemBase编号: 686207
• 分子式: C19H29N5O
• 平均质量: 343.46646
• 单一同位素质量: 343.23721057
• SMILES: n1c([nH]cc1)CN(Cc1ccncc1)CC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN(Cc1[nH]ccn1)Cc1ccncc1
• InChI: InChI=1S/C19H29N5O/c1-25-13-12-23-10-4-18(5-11-23)15-24(16-19-21-8-9-22-19)14-17-2-6-20-7-3-17/h2-3,6-9,18H,4-5,10-16H2,1H3,(H,21,22)
• InChIKey: WCHRBSGOVHCARZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.618329
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.7713678
• LogD (pH = 7.4): -1.0207769
• Log P: 0.81657106
• 摩尔折射率: 100.6508 cm^3
• 极化性: 39.108772 Å^3
• 极化表面积: 57.28 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.8
• LOG S: -1.07
• 极化表面积: 57.28 Å^2
• 可自由旋转的化学键: 8