N-(2-{1-[(4-{2-hydroxy-3-[methyl(propan-2-yl)amino]propoxy}-3-methoxyphenyl)methyl]piperidin-4-yl}ethyl)acetamide

• ChemBase编号: 574990
• 分子式: C24H41N3O4
• 平均质量: 435.60004
• 单一同位素质量: 435.30970681
• SMILES: N1(Cc2cc(c(OCC(CN(C(C)C)C)O)cc2)OC)CCC(CC1)CCNC(=O)C
• Canonical SMILES: COc1cc(ccc1OCC(CN(C(C)C)C)O)CN1CCC(CC1)CCNC(=O)C
• InChI: InChI=1S/C24H41N3O4/c1-18(2)26(4)16-22(29)17-31-23-7-6-21(14-24(23)30-5)15-27-12-9-20(10-13-27)8-11-25-19(3)28/h6-7,14,18,20,22,29H,8-13,15-17H2,1-5H3,(H,25,28)
• InChIKey: CPCCQHKRKCDYOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{1-[(4-{2-hydroxy-3-[methyl(propan-2-yl)amino]propoxy}-3-methoxyphenyl)methyl]piperidin-4-yl}ethyl)acetamide
• IUPAC传统名: N-(2-{1-[(4-{2-hydroxy-3-[isopropyl(methyl)amino]propoxy}-3-methoxyphenyl)methyl]piperidin-4-yl}ethyl)acetamide
• 别名: N-{2-[1-(4-{2-hydroxy-3-[isopropyl(methyl)amino]propoxy}-3-methoxybenzyl)-4-piperidinyl]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.072602
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.587513
• LogD (pH = 7.4): -1.3882017
• Log P: 1.6182327
• 摩尔折射率: 124.9977 cm^3
• 极化性: 48.978416 Å^3
• 极化表面积: 74.27 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.69
• LOG S: -1.98
• 极化表面积: 74.27 Å^2
• 可自由旋转的化学键: 10