2-[(1-methylpiperidin-4-yl)(pyridin-4-ylmethyl)amino]-N-(oxolan-2-ylmethyl)acetamide

• ChemBase编号: 425996
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: N(C1CCN(CC1)C)(CC(=O)NCC1OCCC1)Cc1ccncc1
• Canonical SMILES: CN1CCC(CC1)N(Cc1ccncc1)CC(=O)NCC1CCCO1
• InChI: InChI=1S/C19H30N4O2/c1-22-10-6-17(7-11-22)23(14-16-4-8-20-9-5-16)15-19(24)21-13-18-3-2-12-25-18/h4-5,8-9,17-18H,2-3,6-7,10-15H2,1H3,(H,21,24)
• InChIKey: JIFFHFSZIALNLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-methylpiperidin-4-yl)(pyridin-4-ylmethyl)amino]-N-(oxolan-2-ylmethyl)acetamide
• IUPAC传统名: 2-[(1-methylpiperidin-4-yl)(pyridin-4-ylmethyl)amino]-N-(oxolan-2-ylmethyl)acetamide
• 别名: N~2~-(1-methyl-4-piperidinyl)-N~2~-(4-pyridinylmethyl)-N~1~-(tetrahydro-2-furanylmethyl)glycinamide

理论计算性质

JChem

• Acid pKa: 15.415274
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.7386916
• LogD (pH = 7.4): -1.7055825
• Log P: 0.037082072
• 摩尔折射率: 98.9531 cm^3
• 极化性: 38.703514 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.26
• LOG S: -1.96
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 7