1-[cyclohexyl(methyl)amino]-3-[2-methoxy-4-(piperidin-1-ylmethyl)phenoxy]propan-2-ol

• ChemBase编号: 864375
• 分子式: C23H38N2O3
• 平均质量: 390.55942
• 单一同位素质量: 390.28824309
• SMILES: N(CC(COc1c(cc(CN2CCCCC2)cc1)OC)O)(C1CCCCC1)C
• Canonical SMILES: COc1cc(ccc1OCC(CN(C1CCCCC1)C)O)CN1CCCCC1
• InChI: InChI=1S/C23H38N2O3/c1-24(20-9-5-3-6-10-20)17-21(26)18-28-22-12-11-19(15-23(22)27-2)16-25-13-7-4-8-14-25/h11-12,15,20-21,26H,3-10,13-14,16-18H2,1-2H3
• InChIKey: HXWJMKPVJODLFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[cyclohexyl(methyl)amino]-3-[2-methoxy-4-(piperidin-1-ylmethyl)phenoxy]propan-2-ol
• IUPAC传统名: 1-[cyclohexyl(methyl)amino]-3-[2-methoxy-4-(piperidin-1-ylmethyl)phenoxy]propan-2-ol
• 别名: 1-[cyclohexyl(methyl)amino]-3-[2-methoxy-4-(piperidin-1-ylmethyl)phenoxy]propan-2-ol

理论计算性质

JChem

• Acid pKa: 14.079429
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.598665
• LogD (pH = 7.4): 0.26227596
• Log P: 3.6372464
• 摩尔折射率: 114.6649 cm^3
• 极化性: 45.20419 Å^3
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.87
• LOG S: -4.34
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 9