1-[4-(1-benzyl-1H-imidazol-2-yl)piperidin-1-yl]-3-(4,5-dimethyl-1H-pyrazol-3-yl)propan-1-one

• ChemBase编号: 572259
• 分子式: C23H29N5O
• 平均质量: 391.50926
• 单一同位素质量: 391.23721057
• SMILES: n1(c(ncc1)C1CCN(C(=O)CCc2n[nH]c(c2C)C)CC1)Cc1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1Cc1ccccc1)CCc1n[nH]c(c1C)C
• InChI: InChI=1S/C23H29N5O/c1-17-18(2)25-26-21(17)8-9-22(29)27-13-10-20(11-14-27)23-24-12-15-28(23)16-19-6-4-3-5-7-19/h3-7,12,15,20H,8-11,13-14,16H2,1-2H3,(H,25,26)
• InChIKey: XUBICKYCYGQDTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(1-benzyl-1H-imidazol-2-yl)piperidin-1-yl]-3-(4,5-dimethyl-1H-pyrazol-3-yl)propan-1-one
• IUPAC传统名: 1-[4-(1-benzylimidazol-2-yl)piperidin-1-yl]-3-(4,5-dimethyl-1H-pyrazol-3-yl)propan-1-one
• 别名: 4-(1-benzyl-1H-imidazol-2-yl)-1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]piperidine

理论计算性质

JChem

• Acid pKa: 15.737235
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1479814
• LogD (pH = 7.4): 2.7813606
• Log P: 2.809501
• 摩尔折射率: 115.7377 cm^3
• 极化性: 43.63585 Å^3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.89
• LOG S: -4.52
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 6