5-[(2-{4-[(dimethylamino)methyl]phenyl}piperidin-1-yl)methyl]-N,N-dimethylfuran-2-carboxamide

• ChemBase编号: 530466
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: c1(C(=O)N(C)C)oc(CN2C(c3ccc(CN(C)C)cc3)CCCC2)cc1
• Canonical SMILES: CN(Cc1ccc(cc1)C1CCCCN1Cc1ccc(o1)C(=O)N(C)C)C
• InChI: InChI=1S/C22H31N3O2/c1-23(2)15-17-8-10-18(11-9-17)20-7-5-6-14-25(20)16-19-12-13-21(27-19)22(26)24(3)4/h8-13,20H,5-7,14-16H2,1-4H3
• InChIKey: SOGWQIYAGXCNBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2-{4-[(dimethylamino)methyl]phenyl}piperidin-1-yl)methyl]-N,N-dimethylfuran-2-carboxamide
• IUPAC传统名: 5-[(2-{4-[(dimethylamino)methyl]phenyl}piperidin-1-yl)methyl]-N,N-dimethylfuran-2-carboxamide
• 别名: 5-[(2-{4-[(dimethylamino)methyl]phenyl}-1-piperidinyl)methyl]-N,N-dimethyl-2-furamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.5679276
• LogD (pH = 7.4): 0.7634407
• Log P: 2.7688859
• 摩尔折射率: 110.7084 cm^3
• 极化性: 42.19988 Å^3
• 极化表面积: 39.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.14
• LOG S: -3.72
• 极化表面积: 39.93 Å^2
• 可自由旋转的化学键: 6