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

• ChemBase编号: 688546
• 分子式: C21H36N2O4
• 平均质量: 380.52154
• 单一同位素质量: 380.26750764
• SMILES: N1(Cc2cc(c(OCC(CN(C(C)C)C)O)cc2)OC)CCC(CC1)OC
• Canonical SMILES: COC1CCN(CC1)Cc1ccc(c(c1)OC)OCC(CN(C(C)C)C)O
• InChI: InChI=1S/C21H36N2O4/c1-16(2)22(3)14-18(24)15-27-20-7-6-17(12-21(20)26-5)13-23-10-8-19(25-4)9-11-23/h6-7,12,16,18-19,24H,8-11,13-15H2,1-5H3
• InChIKey: WVFXZBXHWHCOBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-methoxy-4-[(4-methoxypiperidin-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-methoxypiperidin-1-yl)methyl]phenoxy}propan-2-ol
• 别名: 1-[isopropyl(methyl)amino]-3-{2-methoxy-4-[(4-methoxypiperidin-1-yl)methyl]phenoxy}propan-2-ol

理论计算性质

JChem

• Acid pKa: 14.079106
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.255445
• LogD (pH = 7.4): -1.0295712
• Log P: 1.7221787
• 摩尔折射率: 109.1516 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: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.88
• LOG S: -2.57
• 极化表面积: 54.4 Å^2
• 可自由旋转的化学键: 10