4-(hydroxymethyl)-1-(1-methyl-4-phenylpiperidine-4-carbonyl)azepan-4-ol

• ChemBase编号: 661218
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: C1(C(=O)N2CCC(O)(CO)CCC2)(CCN(CC1)C)c1ccccc1
• Canonical SMILES: OCC1(O)CCCN(CC1)C(=O)C1(CCN(CC1)C)c1ccccc1
• InChI: InChI=1S/C20H30N2O3/c1-21-13-10-20(11-14-21,17-6-3-2-4-7-17)18(24)22-12-5-8-19(25,16-23)9-15-22/h2-4,6-7,23,25H,5,8-16H2,1H3
• InChIKey: PMRLQFHAMWRRAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(hydroxymethyl)-1-(1-methyl-4-phenylpiperidine-4-carbonyl)azepan-4-ol
• IUPAC传统名: 4-(hydroxymethyl)-1-(1-methyl-4-phenylpiperidine-4-carbonyl)azepan-4-ol
• 别名: 4-(hydroxymethyl)-1-[(1-methyl-4-phenyl-4-piperidinyl)carbonyl]-4-azepanol

理论计算性质

JChem

• Acid pKa: 13.83582
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.3714287
• LogD (pH = 7.4): -0.6698108
• Log P: 0.6625969
• 摩尔折射率: 99.1324 cm^3
• 极化性: 38.62325 Å^3
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.68
• LOG S: -2.31
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 3