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

• ChemBase编号: 555759
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: c1(n(ccn1)CC)CNCc1c(OCC(CN2CCCCC2)O)cccc1
• Canonical SMILES: CCn1ccnc1CNCc1ccccc1OCC(CN1CCCCC1)O
• InChI: InChI=1S/C21H32N4O2/c1-2-25-13-10-23-21(25)15-22-14-18-8-4-5-9-20(18)27-17-19(26)16-24-11-6-3-7-12-24/h4-5,8-10,13,19,22,26H,2-3,6-7,11-12,14-17H2,1H3
• InChIKey: VLZVQXMWOZXLOQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.079105
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.5249202
• LogD (pH = 7.4): 0.3427442
• Log P: 1.8722527
• 摩尔折射率: 108.4325 cm^3
• 极化性: 42.370907 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: 1.44
• LOG S: -1.99
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 9