1-({2-[2-hydroxy-3-(morpholin-4-yl)propoxy]-3-methoxyphenyl}methyl)-4-methylpiperidine-4-carbonitrile

• ChemBase编号: 588439
• 分子式: C22H33N3O4
• 平均质量: 403.51512
• 单一同位素质量: 403.24710655
• SMILES: c1(c(OCC(CN2CCOCC2)O)c(OC)ccc1)CN1CCC(C#N)(CC1)C
• Canonical SMILES: COc1cccc(c1OCC(CN1CCOCC1)O)CN1CCC(CC1)(C)C#N
• InChI: InChI=1S/C22H33N3O4/c1-22(17-23)6-8-24(9-7-22)14-18-4-3-5-20(27-2)21(18)29-16-19(26)15-25-10-12-28-13-11-25/h3-5,19,26H,6-16H2,1-2H3
• InChIKey: GHCIZXHMLLQNFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({2-[2-hydroxy-3-(morpholin-4-yl)propoxy]-3-methoxyphenyl}methyl)-4-methylpiperidine-4-carbonitrile
• IUPAC传统名: 1-({2-[2-hydroxy-3-(morpholin-4-yl)propoxy]-3-methoxyphenyl}methyl)-4-methylpiperidine-4-carbonitrile
• 别名: 1-[2-(2-hydroxy-3-morpholin-4-ylpropoxy)-3-methoxybenzyl]-4-methylpiperidine-4-carbonitrile

理论计算性质

JChem

• Acid pKa: 14.078599
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.4632115
• LogD (pH = 7.4): 1.1124513
• Log P: 1.456183
• 摩尔折射率: 112.4454 cm^3
• 极化性: 43.899834 Å^3
• 极化表面积: 78.19 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.16
• LOG S: -2.39
• 极化表面积: 78.19 Å^2
• 可自由旋转的化学键: 8