4-{[4-(3-methyl-3-phenylpiperidine-1-carbonyl)furan-2-yl]methyl}morpholine

• ChemBase编号: 776380
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: c1(C(=O)N2CC(c3ccccc3)(CCC2)C)cc(oc1)CN1CCOCC1
• Canonical SMILES: O=C(c1coc(c1)CN1CCOCC1)N1CCCC(C1)(C)c1ccccc1
• InChI: InChI=1S/C22H28N2O3/c1-22(19-6-3-2-4-7-19)8-5-9-24(17-22)21(25)18-14-20(27-16-18)15-23-10-12-26-13-11-23/h2-4,6-7,14,16H,5,8-13,15,17H2,1H3
• InChIKey: PXZJIYZJOUNWIP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4515357
• LogD (pH = 7.4): 2.7753456
• Log P: 2.781525
• 摩尔折射率: 106.0446 cm^3
• 极化性: 40.63553 Å^3
• 极化表面积: 45.92 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: 4
• 质子供体: 0
• Log P: 2.3
• LOG S: -4.38
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 4