1-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-2-(4-methyl-1,4-diazepan-1-yl)ethan-1-one

• ChemBase编号: 523419
• 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)C[C@H]([C@@](CC1)(CCOC)O)C
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)C(=O)CN1CCCN(CC1)C
• InChI: InChI=1S/C17H33N3O3/c1-15-13-20(9-5-17(15,22)6-12-23-3)16(21)14-19-8-4-7-18(2)10-11-19/h15,22H,4-14H2,1-3H3/t15-,17-/m1/s1
• InChIKey: ZCDWWBUQADWBIV-NVXWUHKLSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-2-(4-methyl-1,4-diazepan-1-yl)ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-2-(4-methyl-1,4-diazepan-1-yl)ethanone
• 别名: (3R*,4R*)-4-(2-methoxyethyl)-3-methyl-1-[(4-methyl-1,4-diazepan-1-yl)acetyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.403967
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.0654893
• LogD (pH = 7.4): -2.324925
• Log P: -1.0502223
• 摩尔折射率: 92.543 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.01
• LOG S: -2.89
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 5