1-(cyclohexylmethyl)-5-[4-(pyridin-4-yl)piperidine-1-carbonyl]piperidin-2-one

• ChemBase编号: 371316
• 分子式: C23H33N3O2
• 平均质量: 383.52702
• 单一同位素质量: 383.25727731
• SMILES: N1(C(=O)CCC(C(=O)N2CCC(CC2)c2ccncc2)C1)CC1CCCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CC1CCCCC1)N1CCC(CC1)c1ccncc1
• InChI: InChI=1S/C23H33N3O2/c27-22-7-6-21(17-26(22)16-18-4-2-1-3-5-18)23(28)25-14-10-20(11-15-25)19-8-12-24-13-9-19/h8-9,12-13,18,20-21H,1-7,10-11,14-17H2
• InChIKey: CMGYXLHSWNZIJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-5-[4-(pyridin-4-yl)piperidine-1-carbonyl]piperidin-2-one
• IUPAC传统名: 1-(cyclohexylmethyl)-5-[4-(pyridin-4-yl)piperidine-1-carbonyl]piperidin-2-one
• 别名: 1-(cyclohexylmethyl)-5-{[4-(4-pyridinyl)-1-piperidinyl]carbonyl}-2-piperidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1603549
• LogD (pH = 7.4): 2.273781
• Log P: 2.275497
• 摩尔折射率: 109.8308 cm^3
• 极化性: 42.80571 Å^3
• 极化表面积: 53.51 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: 3
• 质子供体: 0
• Log P: 2.87
• LOG S: -3.32
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4