1-[cyclohexyl(methyl)amino]-3-{2-methoxy-4-[(4-methyl-1,2,3,6-tetrahydropyridin-1-yl)methyl]phenoxy}propan-2-ol

• ChemBase编号: 566467
• 分子式: C24H38N2O3
• 平均质量: 402.57012
• 单一同位素质量: 402.28824309
• SMILES: N1(Cc2cc(c(OCC(CN(C3CCCCC3)C)O)cc2)OC)CC=C(CC1)C
• Canonical SMILES: COc1cc(ccc1OCC(CN(C1CCCCC1)C)O)CN1CCC(=CC1)C
• InChI: InChI=1S/C24H38N2O3/c1-19-11-13-26(14-12-19)16-20-9-10-23(24(15-20)28-3)29-18-22(27)17-25(2)21-7-5-4-6-8-21/h9-11,15,21-22,27H,4-8,12-14,16-18H2,1-3H3
• InChIKey: UHOMWPWAOSJSPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[cyclohexyl(methyl)amino]-3-{2-methoxy-4-[(4-methyl-1,2,3,6-tetrahydropyridin-1-yl)methyl]phenoxy}propan-2-ol
• IUPAC传统名: 1-[cyclohexyl(methyl)amino]-3-{2-methoxy-4-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methyl]phenoxy}propan-2-ol
• 别名: 1-[cyclohexyl(methyl)amino]-3-{2-methoxy-4-[(4-methyl-3,6-dihydropyridin-1(2H)-yl)methyl]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): -2.2191362
• LogD (pH = 7.4): 0.64187765
• Log P: 3.6745934
• 摩尔折射率: 119.9095 cm^3
• 极化性: 46.808987 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: 4.26
• LOG S: -4.76
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 9