4-[2-(3-methyl-3-phenylpiperidine-1-carbonyl)phenyl]morpholine

• ChemBase编号: 619015
• 分子式: C23H28N2O2
• 平均质量: 364.48062
• 单一同位素质量: 364.21507815
• SMILES: C(=O)(c1c(N2CCOCC2)cccc1)N1CC(c2ccccc2)(CCC1)C
• Canonical SMILES: O=C(c1ccccc1N1CCOCC1)N1CCCC(C1)(C)c1ccccc1
• InChI: InChI=1S/C23H28N2O2/c1-23(19-8-3-2-4-9-19)12-7-13-25(18-23)22(26)20-10-5-6-11-21(20)24-14-16-27-17-15-24/h2-6,8-11H,7,12-18H2,1H3
• InChIKey: KCWIBLXDRUKKBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(3-methyl-3-phenylpiperidine-1-carbonyl)phenyl]morpholine
• IUPAC传统名: 4-[2-(3-methyl-3-phenylpiperidine-1-carbonyl)phenyl]morpholine
• 别名: 4-{2-[(3-methyl-3-phenylpiperidin-1-yl)carbonyl]phenyl}morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.8879251
• LogD (pH = 7.4): 3.8879254
• Log P: 3.8879254
• 摩尔折射率: 109.5396 cm^3
• 极化性: 41.54832 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.49
• LOG S: -5.78
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3