1-[3-(1H-1,3-benzodiazol-2-ylmethyl)piperidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one

• ChemBase编号: 661194
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: n1c([nH]c2c1cccc2)CC1CN(C(=O)CCCc2c[nH]nc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)Cc1nc2c([nH]1)cccc2)CCCc1c[nH]nc1
• InChI: InChI=1S/C20H25N5O/c26-20(9-3-5-16-12-21-22-13-16)25-10-4-6-15(14-25)11-19-23-17-7-1-2-8-18(17)24-19/h1-2,7-8,12-13,15H,3-6,9-11,14H2,(H,21,22)(H,23,24)
• InChIKey: CFBMDDQVUKXURN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(1H-1,3-benzodiazol-2-ylmethyl)piperidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one
• IUPAC传统名: 1-[3-(1H-1,3-benzodiazol-2-ylmethyl)piperidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one
• 别名: 2-({1-[4-(1H-pyrazol-4-yl)butanoyl]-3-piperidinyl}methyl)-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.8265705
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1550467
• LogD (pH = 7.4): 2.3862698
• Log P: 2.3903053
• 摩尔折射率: 101.5161 cm^3
• 极化性: 39.944786 Å^3
• 极化表面积: 77.67 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: 2
• Log P: 2.5
• LOG S: -3.9
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 6