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

• ChemBase编号: 742878
• 分子式: C24H37N3O2
• 平均质量: 399.56948
• 单一同位素质量: 399.28857744
• SMILES: N1(Cc2c(OCC(CN(C3CCCCC3)C)O)cccc2)CCC(C#N)(CC1)C
• Canonical SMILES: N#CC1(C)CCN(CC1)Cc1ccccc1OCC(CN(C1CCCCC1)C)O
• InChI: InChI=1S/C24H37N3O2/c1-24(19-25)12-14-27(15-13-24)16-20-8-6-7-11-23(20)29-18-22(28)17-26(2)21-9-4-3-5-10-21/h6-8,11,21-22,28H,3-5,9-10,12-18H2,1-2H3
• InChIKey: HSSBPHBXRBQNPX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.079589
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.001129
• LogD (pH = 7.4): 0.8073212
• Log P: 3.6316252
• 摩尔折射率: 117.9219 cm^3
• 极化性: 46.213276 Å^3
• 极化表面积: 59.73 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: 5
• 质子供体: 1
• Log P: 3.41
• LOG S: -4.28
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 8