1-methyl-4-[4-(3-phenylpropyl)-1,4-diazepane-1-carbonyl]piperidin-4-ol

• ChemBase编号: 506143
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: C(=O)(N1CCN(CCC1)CCCc1ccccc1)C1(CCN(CC1)C)O
• Canonical SMILES: CN1CCC(CC1)(O)C(=O)N1CCCN(CC1)CCCc1ccccc1
• InChI: InChI=1S/C21H33N3O2/c1-22-15-10-21(26,11-16-22)20(25)24-14-6-13-23(17-18-24)12-5-9-19-7-3-2-4-8-19/h2-4,7-8,26H,5-6,9-18H2,1H3
• InChIKey: JMZQFPDJUMYWCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-[4-(3-phenylpropyl)-1,4-diazepane-1-carbonyl]piperidin-4-ol
• IUPAC传统名: 1-methyl-4-[4-(3-phenylpropyl)-1,4-diazepane-1-carbonyl]piperidin-4-ol
• 别名: 1-methyl-4-{[4-(3-phenylpropyl)-1,4-diazepan-1-yl]carbonyl}piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 12.727502
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.217777
• LogD (pH = 7.4): -0.67532486
• Log P: 1.2195513
• 摩尔折射率: 106.3365 cm^3
• 极化性: 41.302322 Å^3
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.99
• LOG S: -3.52
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 5