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

• ChemBase编号: 404358
• 分子式: C19H32N2O3
• 平均质量: 336.46898
• 单一同位素质量: 336.24129289
• SMILES: N1(C(=O)CCC(C(=O)N2CCC(CC2)CO)C1)CC1CCCCC1
• Canonical SMILES: OCC1CCN(CC1)C(=O)C1CCC(=O)N(C1)CC1CCCCC1
• InChI: InChI=1S/C19H32N2O3/c22-14-16-8-10-20(11-9-16)19(24)17-6-7-18(23)21(13-17)12-15-4-2-1-3-5-15/h15-17,22H,1-14H2
• InChIKey: KXYIVDCLBHBBEQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.467148
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0006398
• LogD (pH = 7.4): 1.0006405
• Log P: 1.0006405
• 摩尔折射率: 93.7444 cm^3
• 极化性: 36.586273 Å^3
• 极化表面积: 60.85 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: 1
• Log P: 1.23
• LOG S: -2.42
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4