1-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-2-(4-methyl-1,4-diazepan-1-yl)ethan-1-one

• ChemBase编号: 412858
• 分子式: C17H33N3O3
• 平均质量: 327.46222
• 单一同位素质量: 327.25219193
• SMILES: N1(C(=O)CN2CCN(CCC2)C)CC([C@](CC1)(O)COC)(C)C
• Canonical SMILES: COC[C@]1(O)CCN(CC1(C)C)C(=O)CN1CCCN(CC1)C
• InChI: InChI=1S/C17H33N3O3/c1-16(2)13-20(9-6-17(16,22)14-23-4)15(21)12-19-8-5-7-18(3)10-11-19/h22H,5-14H2,1-4H3/t17-/m1/s1
• InChIKey: UNJDGADQSANGTA-QGZVFWFLSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-2-(4-methyl-1,4-diazepan-1-yl)ethan-1-one
• IUPAC传统名: 1-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-2-(4-methyl-1,4-diazepan-1-yl)ethanone
• 别名: (4S)-4-(methoxymethyl)-3,3-dimethyl-1-[(4-methyl-1,4-diazepan-1-yl)acetyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.546773
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.6223078
• LogD (pH = 7.4): -1.8821961
• Log P: -0.61783046
• 摩尔折射率: 92.0205 cm^3
• 极化性: 36.162567 Å^3
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.51
• LOG S: -2.02
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 4