3-hydroxy-1-(2-methoxyethyl)-3-{[4-(pyridin-3-yloxy)piperidin-1-yl]methyl}piperidin-2-one

• ChemBase编号: 651875
• 分子式: C19H29N3O4
• 平均质量: 363.45126
• 单一同位素质量: 363.21580642
• SMILES: C1(C(=O)N(CCC1)CCOC)(CN1CCC(Oc2cnccc2)CC1)O
• Canonical SMILES: COCCN1CCCC(C1=O)(O)CN1CCC(CC1)Oc1cccnc1
• InChI: InChI=1S/C19H29N3O4/c1-25-13-12-22-9-3-7-19(24,18(22)23)15-21-10-5-16(6-11-21)26-17-4-2-8-20-14-17/h2,4,8,14,16,24H,3,5-7,9-13,15H2,1H3
• InChIKey: BNGKMZGTTONBAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-1-(2-methoxyethyl)-3-{[4-(pyridin-3-yloxy)piperidin-1-yl]methyl}piperidin-2-one
• IUPAC传统名: 3-hydroxy-1-(2-methoxyethyl)-3-{[4-(pyridin-3-yloxy)piperidin-1-yl]methyl}piperidin-2-one
• 别名: 3-hydroxy-1-(2-methoxyethyl)-3-{[4-(pyridin-3-yloxy)piperidin-1-yl]methyl}piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.443637
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.4111118
• LogD (pH = 7.4): -1.6847941
• Log P: -0.30026475
• 摩尔折射率: 98.1024 cm^3
• 极化性: 38.503235 Å^3
• 极化表面积: 75.13 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: 6
• 质子供体: 1
• Log P: 0.76
• LOG S: -2.5
• 极化表面积: 75.13 Å^2
• 可自由旋转的化学键: 7