3-[1-(2,6-dimethylpyrimidine-4-carbonyl)piperidin-4-yl]-N-(oxolan-2-ylmethyl)propanamide

• ChemBase编号: 612656
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: c1(C(=O)N2CCC(CC2)CCC(=O)NCC2OCCC2)nc(nc(c1)C)C
• Canonical SMILES: O=C(NCC1CCCO1)CCC1CCN(CC1)C(=O)c1cc(C)nc(n1)C
• InChI: InChI=1S/C20H30N4O3/c1-14-12-18(23-15(2)22-14)20(26)24-9-7-16(8-10-24)5-6-19(25)21-13-17-4-3-11-27-17/h12,16-17H,3-11,13H2,1-2H3,(H,21,25)
• InChIKey: PLXYDVQLUMAOQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2,6-dimethylpyrimidine-4-carbonyl)piperidin-4-yl]-N-(oxolan-2-ylmethyl)propanamide
• IUPAC传统名: 3-[1-(2,6-dimethylpyrimidine-4-carbonyl)piperidin-4-yl]-N-(oxolan-2-ylmethyl)propanamide
• 别名: 3-{1-[(2,6-dimethyl-4-pyrimidinyl)carbonyl]-4-piperidinyl}-N-(tetrahydro-2-furanylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.367292
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.82144624
• LogD (pH = 7.4): 0.8215499
• Log P: 0.8215512
• 摩尔折射率: 102.9696 cm^3
• 极化性: 39.32649 Å^3
• 极化表面积: 84.42 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: 1
• Log P: 0.34
• LOG S: -4.41
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 6