3-hydroxy-1-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}propan-1-one

• ChemBase编号: 563096
• 分子式: C18H31N3O3
• 平均质量: 337.45704
• 单一同位素质量: 337.23654187
• SMILES: C(=O)(C1CN(C2CCN(C(=O)CCO)CC2)CCC1)N1CCCC1
• Canonical SMILES: OCCC(=O)N1CCC(CC1)N1CCCC(C1)C(=O)N1CCCC1
• InChI: InChI=1S/C18H31N3O3/c22-13-7-17(23)19-11-5-16(6-12-19)21-10-3-4-15(14-21)18(24)20-8-1-2-9-20/h15-16,22H,1-14H2
• InChIKey: WZXUAYOODNWRPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-1-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-hydroxy-1-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}propan-1-one
• 别名: 3-oxo-3-[3-(pyrrolidin-1-ylcarbonyl)-1,4'-bipiperidin-1'-yl]propan-1-ol

理论计算性质

JChem

• Acid pKa: 15.771119
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.2432294
• LogD (pH = 7.4): -2.9489372
• Log P: -0.8611403
• 摩尔折射率: 93.4965 cm^3
• 极化性: 36.27835 Å^3
• 极化表面积: 64.09 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: 4
• 质子供体: 1
• Log P: 0.18
• LOG S: -3.12
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 4