1-[4-({[2-(1-methyl-1H-1,3-benzodiazol-2-yl)ethyl]amino}methyl)phenoxy]-3-(piperidin-1-yl)propan-2-ol

• ChemBase编号: 344701
• 分子式: C25H34N4O2
• 平均质量: 422.56306
• 单一同位素质量: 422.26817635
• SMILES: c1(nc2c(n1C)cccc2)CCNCc1ccc(OCC(CN2CCCCC2)O)cc1
• Canonical SMILES: OC(CN1CCCCC1)COc1ccc(cc1)CNCCc1nc2c(n1C)cccc2
• InChI: InChI=1S/C25H34N4O2/c1-28-24-8-4-3-7-23(24)27-25(28)13-14-26-17-20-9-11-22(12-10-20)31-19-21(30)18-29-15-5-2-6-16-29/h3-4,7-12,21,26,30H,2,5-6,13-19H2,1H3
• InChIKey: IBWFAMNMKDSVPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-({[2-(1-methyl-1H-1,3-benzodiazol-2-yl)ethyl]amino}methyl)phenoxy]-3-(piperidin-1-yl)propan-2-ol
• IUPAC传统名: 1-[4-({[2-(1-methyl-1,3-benzodiazol-2-yl)ethyl]amino}methyl)phenoxy]-3-(piperidin-1-yl)propan-2-ol
• 别名: 1-[4-({[2-(1-methyl-1H-benzimidazol-2-yl)ethyl]amino}methyl)phenoxy]-3-(1-piperidinyl)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.079137
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.3752797
• LogD (pH = 7.4): -0.26512384
• Log P: 3.1571856
• 摩尔折射率: 124.339 cm^3
• 极化性: 49.829315 Å^3
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.21
• LOG S: -4.05
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 10