N-methyl-N-[(5-methylfuran-2-yl)methyl]-1-(1-methylpiperidin-4-yl)piperidine-3-carboxamide

• ChemBase编号: 753679
• 分子式: C19H31N3O2
• 平均质量: 333.46834
• 单一同位素质量: 333.24162725
• SMILES: C(=O)(C1CN(C2CCN(CC2)C)CCC1)N(Cc1oc(cc1)C)C
• Canonical SMILES: CN1CCC(CC1)N1CCCC(C1)C(=O)N(Cc1ccc(o1)C)C
• InChI: InChI=1S/C19H31N3O2/c1-15-6-7-18(24-15)14-21(3)19(23)16-5-4-10-22(13-16)17-8-11-20(2)12-9-17/h6-7,16-17H,4-5,8-14H2,1-3H3
• InChIKey: YGPURHZVCOHMEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(5-methylfuran-2-yl)methyl]-1-(1-methylpiperidin-4-yl)piperidine-3-carboxamide
• IUPAC传统名: N-methyl-N-[(5-methylfuran-2-yl)methyl]-1-(1-methylpiperidin-4-yl)piperidine-3-carboxamide
• 别名: N,1'-dimethyl-N-[(5-methyl-2-furyl)methyl]-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -4.0665655
• LogD (pH = 7.4): -1.8522402
• Log P: 1.0706843
• 摩尔折射率: 97.4359 cm^3
• 极化性: 37.53984 Å^3
• 极化表面积: 39.93 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: 1.86
• LOG S: -1.07
• 极化表面积: 39.93 Å^2
• 可自由旋转的化学键: 4