1-(diethylamino)-3-{2-methoxy-5-[(4-methoxypiperidin-1-yl)methyl]phenoxy}propan-2-ol

• ChemBase编号: 690897
• 分子式: C21H36N2O4
• 平均质量: 380.52154
• 单一同位素质量: 380.26750764
• SMILES: N1(Cc2cc(OCC(CN(CC)CC)O)c(cc2)OC)CCC(CC1)OC
• Canonical SMILES: COC1CCN(CC1)Cc1ccc(c(c1)OCC(CN(CC)CC)O)OC
• InChI: InChI=1S/C21H36N2O4/c1-5-22(6-2)15-18(24)16-27-21-13-17(7-8-20(21)26-4)14-23-11-9-19(25-3)10-12-23/h7-8,13,18-19,24H,5-6,9-12,14-16H2,1-4H3
• InChIKey: HDVNKQFZLBXZCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(diethylamino)-3-{2-methoxy-5-[(4-methoxypiperidin-1-yl)methyl]phenoxy}propan-2-ol
• IUPAC传统名: 1-(diethylamino)-3-{2-methoxy-5-[(4-methoxypiperidin-1-yl)methyl]phenoxy}propan-2-ol
• 别名: 1-(diethylamino)-3-{2-methoxy-5-[(4-methoxy-1-piperidinyl)methyl]phenoxy}-2-propanol

理论计算性质

JChem

• Acid pKa: 14.079081
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.3124027
• LogD (pH = 7.4): -1.081566
• Log P: 1.6624117
• 摩尔折射率: 109.4814 cm^3
• 极化性: 42.936577 Å^3
• 极化表面积: 54.4 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.65
• LOG S: -1.24
• 极化表面积: 54.4 Å^2
• 可自由旋转的化学键: 6