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

• ChemBase编号: 545694
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: C1(C(=O)NCCN2c3c(CC2)cccc3)CN(Cc2occc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1ccco1)NCCN1CCc2c1cccc2
• InChI: InChI=1S/C21H27N3O2/c25-21(18-6-3-11-23(15-18)16-19-7-4-14-26-19)22-10-13-24-12-9-17-5-1-2-8-20(17)24/h1-2,4-5,7-8,14,18H,3,6,9-13,15-16H2,(H,22,25)
• InChIKey: XURGKDPHEKBRQZ-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-3-carboxamide
• IUPAC传统名: N-[2-(2,3-dihydroindol-1-yl)ethyl]-1-(furan-2-ylmethyl)piperidine-3-carboxamide
• 别名: N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-1-(2-furylmethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.533265
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.3820735
• LogD (pH = 7.4): 1.359026
• Log P: 2.570294
• 摩尔折射率: 103.7656 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: 2.19
• LOG S: -3.65
• 极化表面积: 48.72 Å^2
• 可自由旋转的化学键: 6