3-(3-{[2-(dimethylamino)ethyl](methyl)amino}piperidine-1-carbonyl)-2-methyl-4,5,6,7-tetrahydro-1-benzofuran-4-one

• ChemBase编号: 326472
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: c1(c2c(oc1C)CCCC2=O)C(=O)N1CC(N(CCN(C)C)C)CCC1
• Canonical SMILES: CN(CCN(C1CCCN(C1)C(=O)c1c(C)oc2c1C(=O)CCC2)C)C
• InChI: InChI=1S/C20H31N3O3/c1-14-18(19-16(24)8-5-9-17(19)26-14)20(25)23-10-6-7-15(13-23)22(4)12-11-21(2)3/h15H,5-13H2,1-4H3
• InChIKey: TVFZEPQLMHUJDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-{[2-(dimethylamino)ethyl](methyl)amino}piperidine-1-carbonyl)-2-methyl-4,5,6,7-tetrahydro-1-benzofuran-4-one
• IUPAC传统名: 3-(3-{[2-(dimethylamino)ethyl](methyl)amino}piperidine-1-carbonyl)-2-methyl-6,7-dihydro-5H-1-benzofuran-4-one
• 别名: 3-({3-[[2-(dimethylamino)ethyl](methyl)amino]-1-piperidinyl}carbonyl)-2-methyl-6,7-dihydro-1-benzofuran-4(5H)-one

理论计算性质

JChem

• Acid pKa: 15.103297
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.1561916
• LogD (pH = 7.4): -0.57393414
• Log P: 1.1858711
• 摩尔折射率: 104.1425 cm^3
• 极化性: 39.237125 Å^3
• 极化表面积: 57.0 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.99
• LOG S: -2.68
• 极化表面积: 57.0 Å^2
• 可自由旋转的化学键: 5