N-(furan-2-ylmethyl)-3-[1-(2-phenylethyl)piperidin-4-yl]pyrrolidine-1-carboxamide

• ChemBase编号: 415061
• 分子式: C23H31N3O2
• 平均质量: 381.51114
• 单一同位素质量: 381.24162725
• SMILES: N1(C(=O)NCc2occc2)CC(C2CCN(CC2)CCc2ccccc2)CC1
• Canonical SMILES: O=C(N1CCC(C1)C1CCN(CC1)CCc1ccccc1)NCc1ccco1
• InChI: InChI=1S/C23H31N3O2/c27-23(24-17-22-7-4-16-28-22)26-15-11-21(18-26)20-9-13-25(14-10-20)12-8-19-5-2-1-3-6-19/h1-7,16,20-21H,8-15,17-18H2,(H,24,27)
• InChIKey: GEOLATKPCNGIRP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.751364
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.53845125
• LogD (pH = 7.4): 0.7347382
• Log P: 2.8505101
• 摩尔折射率: 111.8909 cm^3
• 极化性: 43.061275 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: 3.59
• LOG S: -5.21
• 极化表面积: 48.72 Å^2
• 可自由旋转的化学键: 6