1-({4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl}methyl)-4-methylpiperidine-4-carbonitrile

• ChemBase编号: 381770
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: N#CC1(CCN(Cc2ccc(OCC(CN(C)C)O)cc2)CC1)C
• Canonical SMILES: OC(CN(C)C)COc1ccc(cc1)CN1CCC(CC1)(C)C#N
• InChI: InChI=1S/C19H29N3O2/c1-19(15-20)8-10-22(11-9-19)12-16-4-6-18(7-5-16)24-14-17(23)13-21(2)3/h4-7,17,23H,8-14H2,1-3H3
• InChIKey: RAQXDQQUTQSBLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl}methyl)-4-methylpiperidine-4-carbonitrile
• IUPAC传统名: 1-({4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl}methyl)-4-methylpiperidine-4-carbonitrile
• 别名: 1-{4-[3-(dimethylamino)-2-hydroxypropoxy]benzyl}-4-methylpiperidine-4-carbonitrile

理论计算性质

JChem

• Acid pKa: 14.080269
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.6272945
• LogD (pH = 7.4): -0.16085246
• Log P: 1.8323547
• 摩尔折射率: 96.9077 cm^3
• 极化性: 37.727764 Å^3
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.35
• LOG S: -2.03
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 7