1-[2-({[2-(4,6-dimethylpyrimidin-2-yl)ethyl]amino}methyl)phenoxy]-3-(piperidin-1-yl)propan-2-ol

• ChemBase编号: 363010
• 分子式: C23H34N4O2
• 平均质量: 398.54166
• 单一同位素质量: 398.26817635
• SMILES: c1(nc(cc(n1)C)C)CCNCc1c(OCC(CN2CCCCC2)O)cccc1
• Canonical SMILES: OC(CN1CCCCC1)COc1ccccc1CNCCc1nc(C)cc(n1)C
• InChI: InChI=1S/C23H34N4O2/c1-18-14-19(2)26-23(25-18)10-11-24-15-20-8-4-5-9-22(20)29-17-21(28)16-27-12-6-3-7-13-27/h4-5,8-9,14,21,24,28H,3,6-7,10-13,15-17H2,1-2H3
• InChIKey: MGPISHDIVLMNNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-({[2-(4,6-dimethylpyrimidin-2-yl)ethyl]amino}methyl)phenoxy]-3-(piperidin-1-yl)propan-2-ol
• IUPAC传统名: 1-[2-({[2-(4,6-dimethylpyrimidin-2-yl)ethyl]amino}methyl)phenoxy]-3-(piperidin-1-yl)propan-2-ol
• 别名: 1-[2-({[2-(4,6-dimethyl-2-pyrimidinyl)ethyl]amino}methyl)phenoxy]-3-(1-piperidinyl)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.079107
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.8330245
• LogD (pH = 7.4): -0.48047474
• Log P: 2.324069
• 摩尔折射率: 116.5628 cm^3
• 极化性: 45.46058 Å^3
• 极化表面积: 70.51 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: 2.55
• LOG S: -3.68
• 极化表面积: 70.51 Å^2
• 可自由旋转的化学键: 10