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

• ChemBase编号: 720626
• 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(CC)CC)O)cc2)OC)CC=C(CC1)C
• Canonical SMILES: CCN(CC(COc1ccc(cc1OC)CN1CCC(=CC1)C)O)CC
• InChI: InChI=1S/C21H34N2O3/c1-5-22(6-2)15-19(24)16-26-20-8-7-18(13-21(20)25-4)14-23-11-9-17(3)10-12-23/h7-9,13,19,24H,5-6,10-12,14-16H2,1-4H3
• InChIKey: LTIYOGXIDPORRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(diethylamino)-3-{2-methoxy-4-[(4-methyl-1,2,3,6-tetrahydropyridin-1-yl)methyl]phenoxy}propan-2-ol
• IUPAC传统名: 1-(diethylamino)-3-{2-methoxy-4-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methyl]phenoxy}propan-2-ol
• 别名: 1-(diethylamino)-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: 14.079081
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.1820803
• LogD (pH = 7.4): 0.03840822
• Log P: 2.5889387
• 摩尔折射率: 108.3925 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: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.27
• LOG S: -3.63
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 10