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

• ChemBase编号: 432205
• 分子式: C22H33N3O4
• 平均质量: 403.51512
• 单一同位素质量: 403.24710655
• SMILES: N#CC1(CCN(Cc2cc(c(OCC(CN3CCOCC3)O)cc2)OC)CC1)C
• Canonical SMILES: N#CC1(C)CCN(CC1)Cc1ccc(c(c1)OC)OCC(CN1CCOCC1)O
• InChI: InChI=1S/C22H33N3O4/c1-22(17-23)5-7-24(8-6-22)14-18-3-4-20(21(13-18)27-2)29-16-19(26)15-25-9-11-28-12-10-25/h3-4,13,19,26H,5-12,14-16H2,1-2H3
• InChIKey: SEMYLWFLKXQSER-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.07862
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.6696578
• LogD (pH = 7.4): 1.0031404
• Log P: 1.456183
• 摩尔折射率: 112.4454 cm^3
• 极化性: 43.8996 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