[1-(1-{6-chloroimidazo[1,2-a]pyridine-2-carbonyl}piperidin-4-yl)-2-phenylethyl](methyl)(pyridin-4-ylmethyl)amine

• ChemBase编号: 646504
• 分子式: C28H30ClN5O
• 平均质量: 488.0237
• 单一同位素质量: 487.21388829
• SMILES: c1(nc2n(c1)cc(cc2)Cl)C(=O)N1CCC(C(N(Cc2ccncc2)C)Cc2ccccc2)CC1
• Canonical SMILES: CN(C(C1CCN(CC1)C(=O)c1cn2c(n1)ccc(c2)Cl)Cc1ccccc1)Cc1ccncc1
• InChI: InChI=1S/C28H30ClN5O/c1-32(18-22-9-13-30-14-10-22)26(17-21-5-3-2-4-6-21)23-11-15-33(16-12-23)28(35)25-20-34-19-24(29)7-8-27(34)31-25/h2-10,13-14,19-20,23,26H,11-12,15-18H2,1H3
• InChIKey: VBIMANXWBFGXPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(1-{6-chloroimidazo[1,2-a]pyridine-2-carbonyl}piperidin-4-yl)-2-phenylethyl](methyl)(pyridin-4-ylmethyl)amine
• IUPAC传统名: [1-(1-{6-chloroimidazo[1,2-a]pyridine-2-carbonyl}piperidin-4-yl)-2-phenylethyl](methyl)(pyridin-4-ylmethyl)amine
• 别名: (1-{1-[(6-chloroimidazo[1,2-a]pyridin-2-yl)carbonyl]-4-piperidinyl}-2-phenylethyl)methyl(4-pyridinylmethyl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.69490546
• LogD (pH = 7.4): 1.8881911
• Log P: 4.114546
• 摩尔折射率: 141.0036 cm^3
• 极化性: 53.581097 Å^3
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.57
• LOG S: -5.37
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 7