3-[1-(1H-imidazol-2-ylmethyl)piperidin-3-yl]-N-methyl-N-(1-methylpiperidin-4-yl)propanamide

• ChemBase编号: 575534
• 分子式: C19H33N5O
• 平均质量: 347.49822
• 单一同位素质量: 347.2685107
• SMILES: n1c([nH]cc1)CN1CC(CCC(=O)N(C2CCN(CC2)C)C)CCC1
• Canonical SMILES: CN1CCC(CC1)N(C(=O)CCC1CCCN(C1)Cc1ncc[nH]1)C
• InChI: InChI=1S/C19H33N5O/c1-22-12-7-17(8-13-22)23(2)19(25)6-5-16-4-3-11-24(14-16)15-18-20-9-10-21-18/h9-10,16-17H,3-8,11-15H2,1-2H3,(H,20,21)
• InChIKey: NEZFPDVAEBRAIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(1H-imidazol-2-ylmethyl)piperidin-3-yl]-N-methyl-N-(1-methylpiperidin-4-yl)propanamide
• IUPAC传统名: 3-[1-(1H-imidazol-2-ylmethyl)piperidin-3-yl]-N-methyl-N-(1-methylpiperidin-4-yl)propanamide
• 别名: 3-[1-(1H-imidazol-2-ylmethyl)-3-piperidinyl]-N-methyl-N-(1-methyl-4-piperidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 12.618525
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.204316
• LogD (pH = 7.4): -1.0892353
• Log P: 0.3207892
• 摩尔折射率: 101.4302 cm^3
• 极化性: 39.409504 Å^3
• 极化表面积: 55.47 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: 1
• Log P: 0.08
• LOG S: -1.3
• 极化表面积: 55.47 Å^2
• 可自由旋转的化学键: 6