3-{[(1H-1,3-benzodiazol-2-ylmethyl)(methyl)amino]methyl}-1-(cyclopropylmethyl)-3-hydroxypiperidin-2-one

• ChemBase编号: 748611
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: C1(C(=O)N(CC2CC2)CCC1)(CN(Cc1nc2c([nH]1)cccc2)C)O
• Canonical SMILES: CN(CC1(O)CCCN(C1=O)CC1CC1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C19H26N4O2/c1-22(12-17-20-15-5-2-3-6-16(15)21-17)13-19(25)9-4-10-23(18(19)24)11-14-7-8-14/h2-3,5-6,14,25H,4,7-13H2,1H3,(H,20,21)
• InChIKey: XJAYBKZDEXSFRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(1H-1,3-benzodiazol-2-ylmethyl)(methyl)amino]methyl}-1-(cyclopropylmethyl)-3-hydroxypiperidin-2-one
• IUPAC传统名: 3-{[(1H-1,3-benzodiazol-2-ylmethyl)(methyl)amino]methyl}-1-(cyclopropylmethyl)-3-hydroxypiperidin-2-one
• 别名: 3-{[(1H-benzimidazol-2-ylmethyl)(methyl)amino]methyl}-1-(cyclopropylmethyl)-3-hydroxy-2-piperidinone

理论计算性质

JChem

• Acid pKa: 11.435664
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.67281646
• LogD (pH = 7.4): 0.8966978
• Log P: 1.176647
• 摩尔折射率: 96.0237 cm^3
• 极化性: 38.638268 Å^3
• 极化表面积: 72.46 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: 4
• 质子供体: 2
• Log P: 2.27
• LOG S: -2.25
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 6