1-{1-[(4-methyl-1H-imidazol-5-yl)methyl]piperidin-4-yl}-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 715887
• 分子式: C21H35N5O2
• 平均质量: 389.5349
• 单一同位素质量: 389.27907539
• SMILES: c1(c(nc[nH]1)C)CN1CCC(N2CCC(C(=O)NCC3OCCC3)CC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)Cc1[nH]cnc1C)NCC1CCCO1
• InChI: InChI=1S/C21H35N5O2/c1-16-20(24-15-23-16)14-25-8-6-18(7-9-25)26-10-4-17(5-11-26)21(27)22-13-19-3-2-12-28-19/h15,17-19H,2-14H2,1H3,(H,22,27)(H,23,24)
• InChIKey: WPMAOCYHMRMBNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(4-methyl-1H-imidazol-5-yl)methyl]piperidin-4-yl}-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-{1-[(5-methyl-3H-imidazol-4-yl)methyl]piperidin-4-yl}-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide
• 别名: 1'-[(4-methyl-1H-imidazol-5-yl)methyl]-N-(tetrahydrofuran-2-ylmethyl)-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.048193
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.7938395
• LogD (pH = 7.4): -2.7702026
• Log P: -0.2172169
• 摩尔折射率: 110.8311 cm^3
• 极化性: 42.983585 Å^3
• 极化表面积: 73.49 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: 5
• 质子供体: 2
• Log P: -0.34
• LOG S: -3.06
• 极化表面积: 73.49 Å^2
• 可自由旋转的化学键: 6