N-(1H-imidazol-2-ylmethyl)-N-methyl-1-[1-(propan-2-yl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 785789
• 分子式: C19H33N5O
• 平均质量: 347.49822
• 单一同位素质量: 347.2685107
• SMILES: C(=O)(C1CN(C2CCN(CC2)C(C)C)CCC1)N(Cc1ncc[nH]1)C
• Canonical SMILES: O=C(N(Cc1ncc[nH]1)C)C1CCCN(C1)C1CCN(CC1)C(C)C
• InChI: InChI=1S/C19H33N5O/c1-15(2)23-11-6-17(7-12-23)24-10-4-5-16(13-24)19(25)22(3)14-18-20-8-9-21-18/h8-9,15-17H,4-7,10-14H2,1-3H3,(H,20,21)
• InChIKey: HNDOGPAWTCDMPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-imidazol-2-ylmethyl)-N-methyl-1-[1-(propan-2-yl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N-(1H-imidazol-2-ylmethyl)-1-(1-isopropylpiperidin-4-yl)-N-methylpiperidine-3-carboxamide
• 别名: N-(1H-imidazol-2-ylmethyl)-1'-isopropyl-N-methyl-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.609109
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -5.5925493
• LogD (pH = 7.4): -2.6383567
• Log P: 0.53895575
• 摩尔折射率: 101.3445 cm^3
• 极化性: 39.409466 Å^3
• 极化表面积: 55.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.92
• LOG S: -2.52
• 极化表面积: 55.47 Å^2
• 可自由旋转的化学键: 5