3,3-dimethyl-1-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-4-(morpholin-4-ylmethyl)piperidin-4-ol

• ChemBase编号: 586013
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: c1(nc2c(n1C)cccc2)CN1CC(C(CN2CCOCC2)(CC1)O)(C)C
• Canonical SMILES: Cn1c(CN2CCC(C(C2)(C)C)(O)CN2CCOCC2)nc2c1cccc2
• InChI: InChI=1S/C21H32N4O2/c1-20(2)15-25(9-8-21(20,26)16-24-10-12-27-13-11-24)14-19-22-17-6-4-5-7-18(17)23(19)3/h4-7,26H,8-16H2,1-3H3
• InChIKey: RPZAVYPKNTYVOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,3-dimethyl-1-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-4-(morpholin-4-ylmethyl)piperidin-4-ol
• IUPAC传统名: 3,3-dimethyl-1-[(1-methyl-1,3-benzodiazol-2-yl)methyl]-4-(morpholin-4-ylmethyl)piperidin-4-ol
• 别名: 3,3-dimethyl-1-[(1-methyl-1H-benzimidazol-2-yl)methyl]-4-(morpholin-4-ylmethyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.929795
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.584269
• LogD (pH = 7.4): 0.5743267
• Log P: 1.5113908
• 摩尔折射率: 107.2017 cm^3
• 极化性: 43.26252 Å^3
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.45
• LOG S: -3.0
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 4