N-[(1-cyclopentylpiperidin-4-yl)methyl]-2-methyl-N-(pyridin-3-ylmethyl)furan-3-carboxamide

• ChemBase编号: 433997
• 分子式: C23H31N3O2
• 平均质量: 381.51114
• 单一同位素质量: 381.24162725
• SMILES: c1(C(=O)N(Cc2cnccc2)CC2CCN(CC2)C2CCCC2)c(occ1)C
• Canonical SMILES: Cc1occc1C(=O)N(Cc1cccnc1)CC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C23H31N3O2/c1-18-22(10-14-28-18)23(27)26(17-20-5-4-11-24-15-20)16-19-8-12-25(13-9-19)21-6-2-3-7-21/h4-5,10-11,14-15,19,21H,2-3,6-9,12-13,16-17H2,1H3
• InChIKey: LUKDEJYBGBUMPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclopentylpiperidin-4-yl)methyl]-2-methyl-N-(pyridin-3-ylmethyl)furan-3-carboxamide
• IUPAC传统名: N-[(1-cyclopentylpiperidin-4-yl)methyl]-2-methyl-N-(pyridin-3-ylmethyl)furan-3-carboxamide
• 别名: N-[(1-cyclopentyl-4-piperidinyl)methyl]-2-methyl-N-(3-pyridinylmethyl)-3-furamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.5668721
• LogD (pH = 7.4): 0.45836625
• Log P: 2.9599545
• 摩尔折射率: 111.7309 cm^3
• 极化性: 42.653725 Å^3
• 极化表面积: 49.58 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: 0
• Log P: 2.86
• LOG S: -3.43
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 6