2-methyl-6-{[1-(3-methylphenyl)piperidin-4-yl]amino}heptan-2-ol

• ChemBase编号: 624977
• 分子式: C20H34N2O
• 平均质量: 318.49676
• 单一同位素质量: 318.26711372
• SMILES: N1(c2cc(ccc2)C)CCC(NC(CCCC(O)(C)C)C)CC1
• Canonical SMILES: CC(NC1CCN(CC1)c1cccc(c1)C)CCCC(O)(C)C
• InChI: InChI=1S/C20H34N2O/c1-16-7-5-9-19(15-16)22-13-10-18(11-14-22)21-17(2)8-6-12-20(3,4)23/h5,7,9,15,17-18,21,23H,6,8,10-14H2,1-4H3
• InChIKey: HXEPCPNYIVZIQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-{[1-(3-methylphenyl)piperidin-4-yl]amino}heptan-2-ol
• IUPAC传统名: 2-methyl-6-{[1-(3-methylphenyl)piperidin-4-yl]amino}heptan-2-ol
• 别名: 2-methyl-6-{[1-(3-methylphenyl)-4-piperidinyl]amino}-2-heptanol

理论计算性质

JChem

• Acid pKa: 18.53074
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.42790294
• LogD (pH = 7.4): 0.7381822
• Log P: 3.683985
• 摩尔折射率: 99.5633 cm^3
• 极化性: 38.622936 Å^3
• 极化表面积: 35.5 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: 2
• 质子供体: 2
• Log P: 3.3
• LOG S: -3.34
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 7