1-[3-(1H-1,3-benzodiazol-2-ylmethyl)piperidin-1-yl]-3-(4-methyl-4H-1,2,4-triazol-3-yl)propan-1-one

• ChemBase编号: 501411
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: n1c([nH]c2c1cccc2)CC1CN(C(=O)CCc2n(cnn2)C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)Cc1nc2c([nH]1)cccc2)CCc1nncn1C
• InChI: InChI=1S/C19H24N6O/c1-24-13-20-23-18(24)8-9-19(26)25-10-4-5-14(12-25)11-17-21-15-6-2-3-7-16(15)22-17/h2-3,6-7,13-14H,4-5,8-12H2,1H3,(H,21,22)
• InChIKey: IFICBUTYFUGGPL-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-(4-methyl-4H-1,2,4-triazol-3-yl)propan-1-one
• IUPAC传统名: 1-[3-(1H-1,3-benzodiazol-2-ylmethyl)piperidin-1-yl]-3-(4-methyl-1,2,4-triazol-3-yl)propan-1-one
• 别名: 2-({1-[3-(4-methyl-4H-1,2,4-triazol-3-yl)propanoyl]-3-piperidinyl}methyl)-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.827973
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4166289
• LogD (pH = 7.4): 0.6478818
• Log P: 0.6519175
• 摩尔折射率: 100.7208 cm^3
• 极化性: 38.984215 Å^3
• 极化表面积: 79.7 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: 4
• 质子供体: 1
• Log P: 1.26
• LOG S: -2.85
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5