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

• ChemBase编号: 771580
• 分子式: C23H28N2O2
• 平均质量: 364.48062
• 单一同位素质量: 364.21507815
• SMILES: N1(C(=O)c2cc(N3CCOCC3)ccc2)CC(c2ccccc2)(CCC1)C
• Canonical SMILES: O=C(c1cccc(c1)N1CCOCC1)N1CCCC(C1)(C)c1ccccc1
• InChI: InChI=1S/C23H28N2O2/c1-23(20-8-3-2-4-9-20)11-6-12-25(18-23)22(26)19-7-5-10-21(17-19)24-13-15-27-16-14-24/h2-5,7-10,17H,6,11-16,18H2,1H3
• InChIKey: BGXDTHMIVGQXJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(3-methyl-3-phenylpiperidine-1-carbonyl)phenyl]morpholine
• IUPAC传统名: 4-[3-(3-methyl-3-phenylpiperidine-1-carbonyl)phenyl]morpholine
• 别名: 4-{3-[(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): 3.887923
• LogD (pH = 7.4): 3.8879254
• Log P: 3.8879254
• 摩尔折射率: 109.5396 cm^3
• 极化性: 41.54714 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: 2.78
• LOG S: -5.25
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3