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

• ChemBase编号: 561938
• 分子式: C22H29N5O
• 平均质量: 379.49856
• 单一同位素质量: 379.23721057
• SMILES: n1n(c(c(c1C)CCC(=O)N1CC(Cc2nc3c([nH]2)cccc3)CCC1)C)C
• Canonical SMILES: O=C(N1CCCC(C1)Cc1nc2c([nH]1)cccc2)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C22H29N5O/c1-15-18(16(2)26(3)25-15)10-11-22(28)27-12-6-7-17(14-27)13-21-23-19-8-4-5-9-20(19)24-21/h4-5,8-9,17H,6-7,10-14H2,1-3H3,(H,23,24)
• InChIKey: AVPBRFQNGPMOOJ-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-(trimethyl-1H-pyrazol-4-yl)propan-1-one
• IUPAC传统名: 1-[3-(1H-1,3-benzodiazol-2-ylmethyl)piperidin-1-yl]-3-(trimethylpyrazol-4-yl)propan-1-one
• 别名: 2-({1-[3-(1,3,5-trimethyl-1H-pyrazol-4-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): 2.1627092
• LogD (pH = 7.4): 2.3962789
• Log P: 2.4003441
• 摩尔折射率: 121.8723 cm^3
• 极化性: 43.389225 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: 2.87
• LOG S: -4.42
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5