[3-(cyclopropylmethyl)-1-[1-(morpholin-4-yl)cyclohexanecarbonyl]piperidin-3-yl]methanol

• ChemBase编号: 317839
• 分子式: C21H36N2O3
• 平均质量: 364.52214
• 单一同位素质量: 364.27259302
• SMILES: C(=O)(N1CC(CC2CC2)(CO)CCC1)C1(N2CCOCC2)CCCCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)C1(CCCCC1)N1CCOCC1)CC1CC1
• InChI: InChI=1S/C21H36N2O3/c24-17-20(15-18-5-6-18)7-4-10-22(16-20)19(25)21(8-2-1-3-9-21)23-11-13-26-14-12-23/h18,24H,1-17H2
• InChIKey: RRJUOMJZDZBWSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(cyclopropylmethyl)-1-[1-(morpholin-4-yl)cyclohexanecarbonyl]piperidin-3-yl]methanol
• IUPAC传统名: [3-(cyclopropylmethyl)-1-[1-(morpholin-4-yl)cyclohexanecarbonyl]piperidin-3-yl]methanol
• 别名: {3-(cyclopropylmethyl)-1-[(1-morpholin-4-ylcyclohexyl)carbonyl]piperidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.069978
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7840988
• LogD (pH = 7.4): 2.0364172
• Log P: 2.1424787
• 摩尔折射率: 102.5516 cm^3
• 极化性: 40.541412 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.42
• LOG S: -3.92
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5