1-({4-[3-(diethylamino)-2-hydroxypropoxy]-3-methoxyphenyl}methyl)-4-methylpiperidine-4-carbonitrile

• ChemBase编号: 477192
• 分子式: C22H35N3O3
• 平均质量: 389.5316
• 单一同位素质量: 389.267842
• SMILES: N#CC1(CCN(Cc2cc(c(OCC(CN(CC)CC)O)cc2)OC)CC1)C
• Canonical SMILES: CCN(CC(COc1ccc(cc1OC)CN1CCC(CC1)(C)C#N)O)CC
• InChI: InChI=1S/C22H35N3O3/c1-5-24(6-2)15-19(26)16-28-20-8-7-18(13-21(20)27-4)14-25-11-9-22(3,17-23)10-12-25/h7-8,13,19,26H,5-6,9-12,14-16H2,1-4H3
• InChIKey: OZJFKJICRPGSRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({4-[3-(diethylamino)-2-hydroxypropoxy]-3-methoxyphenyl}methyl)-4-methylpiperidine-4-carbonitrile
• IUPAC传统名: 1-({4-[3-(diethylamino)-2-hydroxypropoxy]-3-methoxyphenyl}methyl)-4-methylpiperidine-4-carbonitrile
• 别名: 1-{4-[3-(diethylamino)-2-hydroxypropoxy]-3-methoxybenzyl}-4-methylpiperidine-4-carbonitrile

理论计算性质

JChem

• 极化性: 43.928394 Å^3
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true
• Acid pKa: 14.079081
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.986863
• LogD (pH = 7.4): 0.13685934
• Log P: 2.3882995
• 摩尔折射率: 112.8681 cm^3

Provided by Chembridge

• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 10
• 质子受体: 6
• 质子供体: 1
• Log P: 2.24
• LOG S: -3.21