N-({1-[4-(4-methylpiperazine-1-carbonyl)pyridin-2-yl]piperidin-4-yl}methyl)acetamide

• ChemBase编号: 767971
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: C(=O)(N1CCN(CC1)C)c1cc(N2CCC(CNC(=O)C)CC2)ncc1
• Canonical SMILES: CN1CCN(CC1)C(=O)c1ccnc(c1)N1CCC(CC1)CNC(=O)C
• InChI: InChI=1S/C19H29N5O2/c1-15(25)21-14-16-4-7-23(8-5-16)18-13-17(3-6-20-18)19(26)24-11-9-22(2)10-12-24/h3,6,13,16H,4-5,7-12,14H2,1-2H3,(H,21,25)
• InChIKey: XIDQNLLAXRANGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[4-(4-methylpiperazine-1-carbonyl)pyridin-2-yl]piperidin-4-yl}methyl)acetamide
• IUPAC传统名: N-({1-[4-(4-methylpiperazine-1-carbonyl)pyridin-2-yl]piperidin-4-yl}methyl)acetamide
• 别名: N-[(1-{4-[(4-methyl-1-piperazinyl)carbonyl]-2-pyridinyl}-4-piperidinyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.322739
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2856992
• LogD (pH = 7.4): -0.008670957
• Log P: 0.09381193
• 摩尔折射率: 103.2087 cm^3
• 极化性: 38.63261 Å^3
• 极化表面积: 68.78 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: -1.1
• LOG S: -2.19
• 极化表面积: 68.78 Å^2
• 可自由旋转的化学键: 4