3-{[(1H-1,3-benzodiazol-2-ylmethyl)amino]methyl}-3-hydroxy-1-[(3-methoxyphenyl)methyl]piperidin-2-one

• ChemBase编号: 526406
• 分子式: C22H26N4O3
• 平均质量: 394.46684
• 单一同位素质量: 394.20049071
• SMILES: C1(=O)N(Cc2cc(OC)ccc2)CCCC1(O)CNCc1nc2c([nH]1)cccc2
• Canonical SMILES: COc1cccc(c1)CN1CCCC(C1=O)(O)CNCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C22H26N4O3/c1-29-17-7-4-6-16(12-17)14-26-11-5-10-22(28,21(26)27)15-23-13-20-24-18-8-2-3-9-19(18)25-20/h2-4,6-9,12,23,28H,5,10-11,13-15H2,1H3,(H,24,25)
• InChIKey: OAAYXALWJNNMQU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 90.48 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 11.4406805
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.21064733
• LogD (pH = 7.4): 1.325344
• Log P: 1.5798236
• 摩尔折射率: 109.8628 cm^3
• 极化性: 44.11029 Å^3

Provided by Chembridge

• 极化表面积: 90.48 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 3
• Log P: 1.88
• LOG S: -3.68