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

• ChemBase编号: 467467
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: n1c([nH]c2c1cccc2)CC1CN(C(=O)CCc2cnccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)Cc1nc2c([nH]1)cccc2)CCc1cccnc1
• InChI: InChI=1S/C21H24N4O/c26-21(10-9-16-5-3-11-22-14-16)25-12-4-6-17(15-25)13-20-23-18-7-1-2-8-19(18)24-20/h1-3,5,7-8,11,14,17H,4,6,9-10,12-13,15H2,(H,23,24)
• InChIKey: NFAZEEOKIPQRAP-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-(pyridin-3-yl)propan-1-one
• IUPAC传统名: 1-[3-(1H-1,3-benzodiazol-2-ylmethyl)piperidin-1-yl]-3-(pyridin-3-yl)propan-1-one
• 别名: 2-({1-[3-(3-pyridinyl)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): 2.0968537
• LogD (pH = 7.4): 2.4185245
• Log P: 2.42388
• 摩尔折射率: 101.0708 cm^3
• 极化性: 40.413345 Å^3
• 极化表面积: 61.88 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: 2.51
• LOG S: -2.58
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5