(1-{1-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]piperidin-3-yl}piperidin-4-yl)methanol

• ChemBase编号: 698945
• 分子式: C20H30N4O
• 平均质量: 342.4784
• 单一同位素质量: 342.2419616
• SMILES: c1(nc2c(n1C)cccc2)CN1CC(N2CCC(CC2)CO)CCC1
• Canonical SMILES: OCC1CCN(CC1)C1CCCN(C1)Cc1nc2c(n1C)cccc2
• InChI: InChI=1S/C20H30N4O/c1-22-19-7-3-2-6-18(19)21-20(22)14-23-10-4-5-17(13-23)24-11-8-16(15-25)9-12-24/h2-3,6-7,16-17,25H,4-5,8-15H2,1H3
• InChIKey: BABDZWHBYPNJKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{1-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]piperidin-3-yl}piperidin-4-yl)methanol
• IUPAC传统名: (1-{1-[(1-methyl-1,3-benzodiazol-2-yl)methyl]piperidin-3-yl}piperidin-4-yl)methanol
• 别名: {1'-[(1-methyl-1H-benzimidazol-2-yl)methyl]-1,3'-bipiperidin-4-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.46719
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6774962
• LogD (pH = 7.4): -0.1952716
• Log P: 1.7606127
• 摩尔折射率: 101.5075 cm^3
• 极化性: 40.748547 Å^3
• 极化表面积: 44.53 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: 1.74
• LOG S: -2.32
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 4