2-cyclopentyl-1-[4-(3-{[(1H-imidazol-2-ylmethyl)(methyl)amino]methyl}phenoxy)piperidin-1-yl]ethan-1-one

• ChemBase编号: 444149
• 分子式: C24H34N4O2
• 平均质量: 410.55236
• 单一同位素质量: 410.26817635
• SMILES: N1(C(=O)CC2CCCC2)CCC(Oc2cc(CN(Cc3ncc[nH]3)C)ccc2)CC1
• Canonical SMILES: CN(Cc1ncc[nH]1)Cc1cccc(c1)OC1CCN(CC1)C(=O)CC1CCCC1
• InChI: InChI=1S/C24H34N4O2/c1-27(18-23-25-11-12-26-23)17-20-7-4-8-22(15-20)30-21-9-13-28(14-10-21)24(29)16-19-5-2-3-6-19/h4,7-8,11-12,15,19,21H,2-3,5-6,9-10,13-14,16-18H2,1H3,(H,25,26)
• InChIKey: BKOZHVNQVSRGPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-1-[4-(3-{[(1H-imidazol-2-ylmethyl)(methyl)amino]methyl}phenoxy)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-cyclopentyl-1-[4-(3-{[(1H-imidazol-2-ylmethyl)(methyl)amino]methyl}phenoxy)piperidin-1-yl]ethanone
• 别名: (3-{[1-(cyclopentylacetyl)-4-piperidinyl]oxy}benzyl)(1H-imidazol-2-ylmethyl)methylamine

理论计算性质

JChem

• Acid pKa: 12.618473
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.443808
• LogD (pH = 7.4): 2.465264
• Log P: 2.5473764
• 摩尔折射率: 118.8569 cm^3
• 极化性: 46.30928 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.85
• LOG S: -4.02
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 8