4-{1-[1-(4-methyl-1H-imidazole-2-carbonyl)piperidin-4-yl]piperidine-3-carbonyl}morpholine

• ChemBase编号: 567006
• 分子式: C20H31N5O3
• 平均质量: 389.49184
• 单一同位素质量: 389.24268988
• SMILES: c1(nc(c[nH]1)C)C(=O)N1CCC(N2CC(C(=O)N3CCOCC3)CCC2)CC1
• Canonical SMILES: Cc1c[nH]c(n1)C(=O)N1CCC(CC1)N1CCCC(C1)C(=O)N1CCOCC1
• InChI: InChI=1S/C20H31N5O3/c1-15-13-21-18(22-15)20(27)23-7-4-17(5-8-23)25-6-2-3-16(14-25)19(26)24-9-11-28-12-10-24/h13,16-17H,2-12,14H2,1H3,(H,21,22)
• InChIKey: IRDINDBYEGRXFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[1-(4-methyl-1H-imidazole-2-carbonyl)piperidin-4-yl]piperidine-3-carbonyl}morpholine
• IUPAC传统名: 4-{1-[1-(4-methyl-1H-imidazole-2-carbonyl)piperidin-4-yl]piperidine-3-carbonyl}morpholine
• 别名: 1'-[(4-methyl-1H-imidazol-2-yl)carbonyl]-3-(morpholin-4-ylcarbonyl)-1,4'-bipiperidine

理论计算性质

JChem

• Acid pKa: 11.250548
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.037245
• LogD (pH = 7.4): -2.7222967
• Log P: -0.79695165
• 摩尔折射率: 106.3224 cm^3
• 极化性: 40.660656 Å^3
• 极化表面积: 81.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.14
• LOG S: -3.47
• 极化表面积: 81.77 Å^2
• 可自由旋转的化学键: 3