1-(1-cyclohexylpiperidine-4-carbonyl)-4-(pyridin-3-ylmethyl)piperazine

• ChemBase编号: 332277
• 分子式: C22H34N4O
• 平均质量: 370.53156
• 单一同位素质量: 370.27326173
• SMILES: C(=O)(N1CCN(Cc2cnccc2)CC1)C1CCN(CC1)C1CCCCC1
• Canonical SMILES: O=C(N1CCN(CC1)Cc1cccnc1)C1CCN(CC1)C1CCCCC1
• InChI: InChI=1S/C22H34N4O/c27-22(20-8-11-25(12-9-20)21-6-2-1-3-7-21)26-15-13-24(14-16-26)18-19-5-4-10-23-17-19/h4-5,10,17,20-21H,1-3,6-9,11-16,18H2
• InChIKey: RNOIWZFMPNJQFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-cyclohexylpiperidine-4-carbonyl)-4-(pyridin-3-ylmethyl)piperazine
• IUPAC传统名: 1-(1-cyclohexylpiperidine-4-carbonyl)-4-(pyridin-3-ylmethyl)piperazine
• 别名: 1-[(1-cyclohexyl-4-piperidinyl)carbonyl]-4-(3-pyridinylmethyl)piperazine

理论计算性质

JChem

• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.3151014
• LogD (pH = 7.4): -0.52373946
• Log P: 2.0568805
• 摩尔折射率: 109.5056 cm^3
• 极化性: 42.814327 Å^3

Provided by Chembridge

• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0
• Log P: 2.32
• LOG S: -2.58