N-[1-(oxolan-2-ylmethyl)piperidin-4-yl]-2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetamide

• ChemBase编号: 548603
• 分子式: C20H32N6O2
• 平均质量: 388.50708
• 单一同位素质量: 388.25867429
• SMILES: c1(N2CCN(CC(=O)NC3CCN(CC4OCCC4)CC3)CC2)ncccn1
• Canonical SMILES: O=C(CN1CCN(CC1)c1ncccn1)NC1CCN(CC1)CC1CCCO1
• InChI: InChI=1S/C20H32N6O2/c27-19(16-25-10-12-26(13-11-25)20-21-6-2-7-22-20)23-17-4-8-24(9-5-17)15-18-3-1-14-28-18/h2,6-7,17-18H,1,3-5,8-16H2,(H,23,27)
• InChIKey: WOUSEXIMBSGMEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(oxolan-2-ylmethyl)piperidin-4-yl]-2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetamide
• IUPAC传统名: N-[1-(oxolan-2-ylmethyl)piperidin-4-yl]-2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetamide
• 别名: 2-[4-(2-pyrimidinyl)-1-piperazinyl]-N-[1-(tetrahydro-2-furanylmethyl)-4-piperidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.182464
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.44247
• LogD (pH = 7.4): -1.1910007
• Log P: 0.023796832
• 摩尔折射率: 109.6563 cm^3
• 极化性: 41.923893 Å^3
• 极化表面积: 73.83 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: 6
• 质子供体: 1
• Log P: 1.28
• LOG S: -3.13
• 极化表面积: 73.83 Å^2
• 可自由旋转的化学键: 6