N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-3-(piperidin-4-ylmethyl)benzamide

• ChemBase编号: 657832
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: c1(nc(cc(n1)C)C)CCNC(=O)c1cc(CC2CCNCC2)ccc1
• Canonical SMILES: Cc1cc(C)nc(n1)CCNC(=O)c1cccc(c1)CC1CCNCC1
• InChI: InChI=1S/C21H28N4O/c1-15-12-16(2)25-20(24-15)8-11-23-21(26)19-5-3-4-18(14-19)13-17-6-9-22-10-7-17/h3-5,12,14,17,22H,6-11,13H2,1-2H3,(H,23,26)
• InChIKey: TULYBKZWFVWTMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-3-(piperidin-4-ylmethyl)benzamide
• IUPAC传统名: N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-3-(piperidin-4-ylmethyl)benzamide
• 别名: N-[2-(4,6-dimethyl-2-pyrimidinyl)ethyl]-3-(4-piperidinylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.049235
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0326487
• LogD (pH = 7.4): -0.49064732
• Log P: 2.323256
• 摩尔折射率: 104.7251 cm^3
• 极化性: 39.945312 Å^3
• 极化表面积: 66.91 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: 4
• 质子供体: 2
• Log P: 2.53
• LOG S: -3.93
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 6