N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-1-(furan-2-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 771725
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: N1(c2c(CC1)cccc2)CCNC(=O)C1CCN(Cc2occc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1ccco1)NCCN1CCc2c1cccc2
• InChI: InChI=1S/C21H27N3O2/c25-21(18-7-11-23(12-8-18)16-19-5-3-15-26-19)22-10-14-24-13-9-17-4-1-2-6-20(17)24/h1-6,15,18H,7-14,16H2,(H,22,25)
• InChIKey: KNPMMUUVPUPRCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-1-(furan-2-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: N-[2-(2,3-dihydroindol-1-yl)ethyl]-1-(furan-2-ylmethyl)piperidine-4-carboxamide
• 别名: N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-1-(2-furylmethyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.552244
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.32433078
• LogD (pH = 7.4): 1.4537698
• Log P: 2.4143865
• 摩尔折射率: 103.9196 cm^3
• 极化性: 39.379375 Å^3
• 极化表面积: 48.72 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: 3
• 质子供体: 1
• Log P: 2.09
• LOG S: -3.56
• 极化表面积: 48.72 Å^2
• 可自由旋转的化学键: 6