1-cyclopentyl-5-{4-[(2-methyl-1H-imidazol-1-yl)methyl]piperidine-1-carbonyl}piperidin-2-one

• ChemBase编号: 692583
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: N1(CC(C(=O)N2CCC(Cn3c(ncc3)C)CC2)CCC1=O)C1CCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CCCC1)N1CCC(CC1)Cn1ccnc1C
• InChI: InChI=1S/C21H32N4O2/c1-16-22-10-13-24(16)14-17-8-11-23(12-9-17)21(27)18-6-7-20(26)25(15-18)19-4-2-3-5-19/h10,13,17-19H,2-9,11-12,14-15H2,1H3
• InChIKey: XMEDYHVZPAKPCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-5-{4-[(2-methyl-1H-imidazol-1-yl)methyl]piperidine-1-carbonyl}piperidin-2-one
• IUPAC传统名: 1-cyclopentyl-5-{4-[(2-methylimidazol-1-yl)methyl]piperidine-1-carbonyl}piperidin-2-one
• 别名: 1-cyclopentyl-5-({4-[(2-methyl-1H-imidazol-1-yl)methyl]-1-piperidinyl}carbonyl)-2-piperidinone

理论计算性质

Provided by Chembridge

• LOG S: -2.98
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 0
• Log P: 1.25

JChem

• 摩尔折射率: 104.5015 cm^3
• 极化性: 40.374016 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.051507175
• LogD (pH = 7.4): 0.7168582
• Log P: 0.9611528