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

• ChemBase编号: 315008
• 分子式: C22H34N2O3
• 平均质量: 374.51696
• 单一同位素质量: 374.25694296
• SMILES: c1(C(=O)N(CC2OCCC2)CC2CCN(CC2)C2CCCC2)c(occ1)C
• Canonical SMILES: Cc1occc1C(=O)N(CC1CCCO1)CC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C22H34N2O3/c1-17-21(10-14-26-17)22(25)24(16-20-7-4-13-27-20)15-18-8-11-23(12-9-18)19-5-2-3-6-19/h10,14,18-20H,2-9,11-13,15-16H2,1H3
• InChIKey: JXGVHKIMGWWFJV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.5828203
• LogD (pH = 7.4): 0.37116396
• Log P: 2.871743
• 摩尔折射率: 107.5299 cm^3
• 极化性: 41.295628 Å^3
• 极化表面积: 45.92 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: 3.04
• LOG S: -3.0
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 6