(3R,4R)-1-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-ol

• ChemBase编号: 557634
• 分子式: C19H29N5O
• 平均质量: 343.46646
• 单一同位素质量: 343.23721057
• SMILES: c1(nc2c(n1C)cccc2)CN1C[C@H]([C@H](N2CCN(CC2)C)CC1)O
• Canonical SMILES: CN1CCN(CC1)[C@@H]1CCN(C[C@H]1O)Cc1nc2c(n1C)cccc2
• InChI: InChI=1S/C19H29N5O/c1-21-9-11-24(12-10-21)17-7-8-23(13-18(17)25)14-19-20-15-5-3-4-6-16(15)22(19)2/h3-6,17-18,25H,7-14H2,1-2H3/t17-,18-/m1/s1
• InChIKey: NNIHXMDWCXNLHV-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-ol
• IUPAC传统名: (3R,4R)-1-[(1-methyl-1,3-benzodiazol-2-yl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-ol
• 别名: (3R*,4R*)-1-[(1-methyl-1H-benzimidazol-2-yl)methyl]-4-(4-methyl-1-piperazinyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.223064
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.351478
• LogD (pH = 7.4): -0.5262295
• Log P: 0.6813743
• 摩尔折射率: 100.3332 cm^3
• 极化性: 40.425297 Å^3
• 极化表面积: 47.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.1
• LOG S: -0.45
• 极化表面积: 47.77 Å^2
• 可自由旋转的化学键: 3