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

• ChemBase编号: 828789
• 分子式: C20H30N4O
• 平均质量: 342.4784
• 单一同位素质量: 342.2419616
• SMILES: c1(nc2c(n1CC=C)cccc2)CN1CC(CN(C)C)(CO)CCC1
• Canonical SMILES: C=CCn1c(CN2CCCC(C2)(CO)CN(C)C)nc2c1cccc2
• InChI: InChI=1S/C20H30N4O/c1-4-11-24-18-9-6-5-8-17(18)21-19(24)13-23-12-7-10-20(15-23,16-25)14-22(2)3/h4-6,8-9,25H,1,7,10-16H2,2-3H3
• InChIKey: FCYZVONCECRFJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[(dimethylamino)methyl]-1-{[1-(prop-2-en-1-yl)-1H-1,3-benzodiazol-2-yl]methyl}piperidin-3-yl}methanol
• IUPAC传统名: {3-[(dimethylamino)methyl]-1-{[1-(prop-2-en-1-yl)-1,3-benzodiazol-2-yl]methyl}piperidin-3-yl}methanol
• 别名: {1-[(1-allyl-1H-benzimidazol-2-yl)methyl]-3-[(dimethylamino)methyl]piperidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.032369
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9028777
• LogD (pH = 7.4): 0.16258563
• Log P: 1.9695371
• 摩尔折射率: 103.1855 cm^3
• 极化性: 41.334465 Å^3
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.8
• LOG S: -3.08
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 7