1-(1-cyclopentylpiperidine-3-carbonyl)-4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazine

• ChemBase编号: 622698
• 分子式: C20H33N5O
• 平均质量: 359.50892
• 单一同位素质量: 359.2685107
• SMILES: C(=O)(C1CN(C2CCCC2)CCC1)N1CCN(Cc2n(ccn2)C)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCCC1)N1CCN(CC1)Cc1nccn1C
• InChI: InChI=1S/C20H33N5O/c1-22-10-8-21-19(22)16-23-11-13-24(14-12-23)20(26)17-5-4-9-25(15-17)18-6-2-3-7-18/h8,10,17-18H,2-7,9,11-16H2,1H3
• InChIKey: QAQWWWCGPFUWJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-cyclopentylpiperidine-3-carbonyl)-4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazine
• IUPAC传统名: 1-(1-cyclopentylpiperidine-3-carbonyl)-4-[(1-methylimidazol-2-yl)methyl]piperazine
• 别名: 1-[(1-cyclopentyl-3-piperidinyl)carbonyl]-4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.902809
• LogD (pH = 7.4): -1.449809
• Log P: 1.1642642
• 摩尔折射率: 104.086 cm^3
• 极化性: 40.441303 Å^3
• 极化表面积: 44.61 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: 0
• Log P: 1.89
• LOG S: -3.44
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 4