4-{[1-(1-methyl-5-phenyl-1H-pyrrole-2-carbonyl)piperidin-4-yl]methyl}morpholine

• ChemBase编号: 641409
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: c1(n(c(cc1)c1ccccc1)C)C(=O)N1CCC(CN2CCOCC2)CC1
• Canonical SMILES: O=C(c1ccc(n1C)c1ccccc1)N1CCC(CC1)CN1CCOCC1
• InChI: InChI=1S/C22H29N3O2/c1-23-20(19-5-3-2-4-6-19)7-8-21(23)22(26)25-11-9-18(10-12-25)17-24-13-15-27-16-14-24/h2-8,18H,9-17H2,1H3
• InChIKey: MAIKMYWGDUJZKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[1-(1-methyl-5-phenyl-1H-pyrrole-2-carbonyl)piperidin-4-yl]methyl}morpholine
• IUPAC传统名: 4-{[1-(1-methyl-5-phenylpyrrole-2-carbonyl)piperidin-4-yl]methyl}morpholine
• 别名: 4-({1-[(1-methyl-5-phenyl-1H-pyrrol-2-yl)carbonyl]-4-piperidinyl}methyl)morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.008992707
• LogD (pH = 7.4): 1.7353804
• Log P: 2.3309324
• 摩尔折射率: 108.8201 cm^3
• 极化性: 42.76632 Å^3
• 极化表面积: 37.71 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: 0
• Log P: 1.18
• LOG S: -2.89
• 极化表面积: 37.71 Å^2
• 可自由旋转的化学键: 4