1-[3-(1H-1,3-benzodiazol-2-ylmethyl)piperidin-1-yl]-3-(5-methyl-1H-pyrazol-1-yl)propan-1-one

• ChemBase编号: 843353
• 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)CCn2nccc2C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)Cc1nc2c([nH]1)cccc2)CCn1nccc1C
• InChI: InChI=1S/C20H25N5O/c1-15-8-10-21-25(15)12-9-20(26)24-11-4-5-16(14-24)13-19-22-17-6-2-3-7-18(17)23-19/h2-3,6-8,10,16H,4-5,9,11-14H2,1H3,(H,22,23)
• InChIKey: PMIBLPDJFJCYQS-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]-3-(5-methyl-1H-pyrazol-1-yl)propan-1-one
• IUPAC传统名: 1-[3-(1H-1,3-benzodiazol-2-ylmethyl)piperidin-1-yl]-3-(5-methylpyrazol-1-yl)propan-1-one
• 别名: 2-({1-[3-(5-methyl-1H-pyrazol-1-yl)propanoyl]-3-piperidinyl}methyl)-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.827973
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.666154
• LogD (pH = 7.4): 1.8976147
• Log P: 1.901653
• 摩尔折射率: 112.1562 cm^3
• 极化性: 39.86595 Å^3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.5
• LOG S: -3.9
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5