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

• ChemBase编号: 475396
• 分子式: C24H37N3O2
• 平均质量: 399.56948
• 单一同位素质量: 399.28857744
• SMILES: N#CC1(CCN(Cc2cc(OCC(CN(C3CCCCC3)C)O)ccc2)CC1)C
• Canonical SMILES: N#CC1(C)CCN(CC1)Cc1cccc(c1)OCC(CN(C1CCCCC1)C)O
• InChI: InChI=1S/C24H37N3O2/c1-24(19-25)11-13-27(14-12-24)16-20-7-6-10-23(15-20)29-18-22(28)17-26(2)21-8-4-3-5-9-21/h6-7,10,15,21-22,28H,3-5,8-9,11-14,16-18H2,1-2H3
• InChIKey: CMAXZNJSWDXWCU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.07961
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1971676
• LogD (pH = 7.4): 0.65480715
• Log P: 3.6316252
• 摩尔折射率: 117.9219 cm^3
• 极化性: 46.213062 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