N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)-1-(oxan-4-yl)piperidine-4-carboxamide

• ChemBase编号: 850314
• 分子式: C20H32N4O2
• 平均质量: 360.49368
• 单一同位素质量: 360.25252628
• SMILES: n1(c(ncc1)C)CC1(CC1)CNC(=O)C1CCN(CC1)C1CCOCC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCOCC1)NCC1(CC1)Cn1ccnc1C
• InChI: InChI=1S/C20H32N4O2/c1-16-21-8-11-24(16)15-20(6-7-20)14-22-19(25)17-2-9-23(10-3-17)18-4-12-26-13-5-18/h8,11,17-18H,2-7,9-10,12-15H2,1H3,(H,22,25)
• InChIKey: VRTGPNWOTDWLAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)-1-(oxan-4-yl)piperidine-4-carboxamide
• IUPAC传统名: N-({1-[(2-methylimidazol-1-yl)methyl]cyclopropyl}methyl)-1-(oxan-4-yl)piperidine-4-carboxamide
• 别名: N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)-1-(tetrahydro-2H-pyran-4-yl)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.801328
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.1970634
• LogD (pH = 7.4): -2.289175
• Log P: 0.23910028
• 摩尔折射率: 101.7681 cm^3
• 极化性: 39.616295 Å^3
• 极化表面积: 59.39 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: 1.72
• LOG S: -3.3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6