4-(1-cyclopentylpiperidine-4-carbonyl)-3-(1H-imidazol-4-ylmethyl)piperazin-2-one

• ChemBase编号: 388577
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: N1(C(=O)C2CCN(CC2)C2CCCC2)C(C(=O)NCC1)Cc1nc[nH]c1
• Canonical SMILES: O=C1NCCN(C1Cc1c[nH]cn1)C(=O)C1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C19H29N5O2/c25-18-17(11-15-12-20-13-22-15)24(10-7-21-18)19(26)14-5-8-23(9-6-14)16-3-1-2-4-16/h12-14,16-17H,1-11H2,(H,20,22)(H,21,25)
• InChIKey: AWYWWIWGUCZWIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-cyclopentylpiperidine-4-carbonyl)-3-(1H-imidazol-4-ylmethyl)piperazin-2-one
• IUPAC传统名: 4-(1-cyclopentylpiperidine-4-carbonyl)-3-(1H-imidazol-4-ylmethyl)piperazin-2-one
• 别名: 4-[(1-cyclopentylpiperidin-4-yl)carbonyl]-3-(1H-imidazol-4-ylmethyl)piperazin-2-one

理论计算性质

JChem

• Acid pKa: 13.027934
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.099115
• LogD (pH = 7.4): -2.2847924
• Log P: 0.11802732
• 摩尔折射率: 98.7232 cm^3
• 极化性: 38.381874 Å^3
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.5
• LOG S: -2.7
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 4