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

• ChemBase编号: 741765
• 分子式: C21H34N2O3
• 平均质量: 362.50626
• 单一同位素质量: 362.25694296
• SMILES: N1(Cc2cc(c(OCC(CN(C(C)C)C)O)cc2)OC)CC=C(CC1)C
• Canonical SMILES: COc1cc(ccc1OCC(CN(C(C)C)C)O)CN1CCC(=CC1)C
• InChI: InChI=1S/C21H34N2O3/c1-16(2)22(4)14-19(24)15-26-20-7-6-18(12-21(20)25-5)13-23-10-8-17(3)9-11-23/h6-8,12,16,19,24H,9-11,13-15H2,1-5H3
• InChIKey: SSWAYYYHEQODHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-methoxy-4-[(4-methyl-1,2,3,6-tetrahydropyridin-1-yl)methyl]phenoxy}-3-[methyl(propan-2-yl)amino]propan-2-ol
• IUPAC传统名: 1-[isopropyl(methyl)amino]-3-{2-methoxy-4-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methyl]phenoxy}propan-2-ol
• 别名: 1-[isopropyl(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: 14.079106
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.1252084
• LogD (pH = 7.4): 0.090315446
• Log P: 2.6487057
• 摩尔折射率: 108.0627 cm^3
• 极化性: 42.00999 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: 3.08
• LOG S: -3.46
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 9