N-[1-(cyclohexylmethyl)piperidin-3-yl]-1-(furan-2-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 766293
• 分子式: C23H37N3O2
• 平均质量: 387.55878
• 单一同位素质量: 387.28857744
• SMILES: C(=O)(NC1CN(CC2CCCCC2)CCC1)C1CCN(Cc2occc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1ccco1)NC1CCCN(C1)CC1CCCCC1
• InChI: InChI=1S/C23H37N3O2/c27-23(20-10-13-25(14-11-20)18-22-9-5-15-28-22)24-21-8-4-12-26(17-21)16-19-6-2-1-3-7-19/h5,9,15,19-21H,1-4,6-8,10-14,16-18H2,(H,24,27)
• InChIKey: NSKFZRCZCOXGGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(cyclohexylmethyl)piperidin-3-yl]-1-(furan-2-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: N-[1-(cyclohexylmethyl)piperidin-3-yl]-1-(furan-2-ylmethyl)piperidine-4-carboxamide
• 别名: N-[1-(cyclohexylmethyl)-3-piperidinyl]-1-(2-furylmethyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.575487
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.9725113
• LogD (pH = 7.4): 0.26373908
• Log P: 3.0632257
• 摩尔折射率: 113.0677 cm^3
• 极化性: 44.25517 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: 4
• 质子供体: 1
• Log P: 3.65
• LOG S: -3.09
• 极化表面积: 48.72 Å^2
• 可自由旋转的化学键: 6