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

• ChemBase编号: 365388
• 分子式: C23H36N2O3
• 平均质量: 388.54354
• 单一同位素质量: 388.27259302
• SMILES: N(C(=O)CCc1occc1)(CC1OCCC1)CC1CCN(CC1)C1CCCC1
• Canonical SMILES: O=C(N(CC1CCCO1)CC1CCN(CC1)C1CCCC1)CCc1ccco1
• InChI: InChI=1S/C23H36N2O3/c26-23(10-9-21-7-3-15-27-21)25(18-22-8-4-16-28-22)17-19-11-13-24(14-12-19)20-5-1-2-6-20/h3,7,15,19-20,22H,1-2,4-6,8-14,16-18H2
• InChIKey: PBQAOXFVXCSCTK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.59355414
• LogD (pH = 7.4): 0.36043024
• Log P: 2.8610094
• 摩尔折射率: 111.0641 cm^3
• 极化性: 43.421898 Å^3
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.32
• LOG S: -3.36
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 8