1-[5-({[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]amino}methyl)-2-methoxyphenoxy]-3-(piperidin-1-yl)propan-2-ol

• ChemBase编号: 484691
• 分子式: C23H36N4O3
• 平均质量: 416.55694
• 单一同位素质量: 416.27874103
• SMILES: n1[nH]c(c(c1C)CCNCc1cc(OCC(CN2CCCCC2)O)c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCCCC1)O)CNCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C23H36N4O3/c1-17-21(18(2)26-25-17)9-10-24-14-19-7-8-22(29-3)23(13-19)30-16-20(28)15-27-11-5-4-6-12-27/h7-8,13,20,24,28H,4-6,9-12,14-16H2,1-3H3,(H,25,26)
• InChIKey: RTCVBPAWQDQPCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-({[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]amino}methyl)-2-methoxyphenoxy]-3-(piperidin-1-yl)propan-2-ol
• IUPAC传统名: 1-[5-({[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]amino}methyl)-2-methoxyphenoxy]-3-(piperidin-1-yl)propan-2-ol
• 别名: 1-[5-({[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]amino}methyl)-2-methoxyphenoxy]-3-(1-piperidinyl)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.076227
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -4.0979066
• LogD (pH = 7.4): -1.2813908
• Log P: 2.1031775
• 摩尔折射率: 121.1522 cm^3
• 极化性: 46.5684 Å^3
• 极化表面积: 82.64 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: 3
• Log P: 2.05
• LOG S: -3.25
• 极化表面积: 82.64 Å^2
• 可自由旋转的化学键: 10