3-(1,2-oxazolidin-2-yl)-1-{3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidin-1-yl}propan-1-one

• ChemBase编号: 833299
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: N1(C(=O)CCN2OCCC2)CC(C2CCN(Cc3cnccc3)CC2)CC1
• Canonical SMILES: O=C(N1CCC(C1)C1CCN(CC1)Cc1cccnc1)CCN1CCCO1
• InChI: InChI=1S/C21H32N4O2/c26-21(7-13-25-9-2-14-27-25)24-12-6-20(17-24)19-4-10-23(11-5-19)16-18-3-1-8-22-15-18/h1,3,8,15,19-20H,2,4-7,9-14,16-17H2
• InChIKey: MLZAAPHNBXZVLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1,2-oxazolidin-2-yl)-1-{3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidin-1-yl}propan-1-one
• IUPAC传统名: 3-(1,2-oxazolidin-2-yl)-1-{3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidin-1-yl}propan-1-one
• 别名: 3-[(4-{1-[3-(2-isoxazolidinyl)propanoyl]-3-pyrrolidinyl}-1-piperidinyl)methyl]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.6631615
• LogD (pH = 7.4): -0.93396777
• Log P: 0.2993373
• 摩尔折射率: 106.3791 cm^3
• 极化性: 41.65839 Å^3
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.06
• LOG S: -1.98
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 6