1-[2-({[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]amino}methyl)phenoxy]-3-(piperidin-1-yl)propan-2-ol

• ChemBase编号: 501579
• 分子式: C23H36N4O2
• 平均质量: 400.55754
• 单一同位素质量: 400.28382641
• SMILES: n1n(c(cc1C)C)CCCNCc1c(OCC(CN2CCCCC2)O)cccc1
• Canonical SMILES: OC(CN1CCCCC1)COc1ccccc1CNCCCn1nc(cc1C)C
• InChI: InChI=1S/C23H36N4O2/c1-19-15-20(2)27(25-19)14-8-11-24-16-21-9-4-5-10-23(21)29-18-22(28)17-26-12-6-3-7-13-26/h4-5,9-10,15,22,24,28H,3,6-8,11-14,16-18H2,1-2H3
• InChIKey: ZGXCHTBEYONSIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-({[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]amino}methyl)phenoxy]-3-(piperidin-1-yl)propan-2-ol
• IUPAC传统名: 1-[2-({[3-(3,5-dimethylpyrazol-1-yl)propyl]amino}methyl)phenoxy]-3-(piperidin-1-yl)propan-2-ol
• 别名: 1-[2-({[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]amino}methyl)phenoxy]-3-(1-piperidinyl)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.07911
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.966369
• LogD (pH = 7.4): -0.95803666
• Log P: 2.2330713
• 摩尔折射率: 129.4918 cm^3
• 极化性: 45.893085 Å^3
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.04
• LOG S: -3.98
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 11