N-[2-(3-{[methyl(1-methylpiperidin-4-yl)amino]methyl}phenoxy)propyl]furan-2-carboxamide

• ChemBase编号: 544673
• 分子式: C22H31N3O3
• 平均质量: 385.49984
• 单一同位素质量: 385.23654187
• SMILES: C(=O)(c1occc1)NCC(Oc1cc(CN(C2CCN(CC2)C)C)ccc1)C
• Canonical SMILES: CN1CCC(CC1)N(Cc1cccc(c1)OC(CNC(=O)c1ccco1)C)C
• InChI: InChI=1S/C22H31N3O3/c1-17(15-23-22(26)21-8-5-13-27-21)28-20-7-4-6-18(14-20)16-25(3)19-9-11-24(2)12-10-19/h4-8,13-14,17,19H,9-12,15-16H2,1-3H3,(H,23,26)
• InChIKey: GQBIPCKZJKVBMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-{[methyl(1-methylpiperidin-4-yl)amino]methyl}phenoxy)propyl]furan-2-carboxamide
• IUPAC传统名: N-[2-(3-{[methyl(1-methylpiperidin-4-yl)amino]methyl}phenoxy)propyl]furan-2-carboxamide
• 别名: N-[2-(3-{[methyl(1-methyl-4-piperidinyl)amino]methyl}phenoxy)propyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 13.994397
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.8665464
• LogD (pH = 7.4): -0.36665902
• Log P: 2.1366363
• 摩尔折射率: 111.3888 cm^3
• 极化性: 42.879684 Å^3
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.06
• LOG S: -2.72
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 8