N-[(1-cyclopentylpiperidin-4-yl)methyl]-3-(1-methyl-1H-pyrazol-5-yl)-N-(oxolan-2-ylmethyl)propanamide

• ChemBase编号: 725825
• 分子式: C23H38N4O2
• 平均质量: 402.57342
• 单一同位素质量: 402.29947648
• SMILES: n1(nccc1CCC(=O)N(CC1OCCC1)CC1CCN(CC1)C1CCCC1)C
• Canonical SMILES: O=C(N(CC1CCCO1)CC1CCN(CC1)C1CCCC1)CCc1ccnn1C
• InChI: InChI=1S/C23H38N4O2/c1-25-20(10-13-24-25)8-9-23(28)27(18-22-7-4-16-29-22)17-19-11-14-26(15-12-19)21-5-2-3-6-21/h10,13,19,21-22H,2-9,11-12,14-18H2,1H3
• InChIKey: SIXGUUPCXIHVLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclopentylpiperidin-4-yl)methyl]-3-(1-methyl-1H-pyrazol-5-yl)-N-(oxolan-2-ylmethyl)propanamide
• IUPAC传统名: N-[(1-cyclopentylpiperidin-4-yl)methyl]-3-(2-methylpyrazol-3-yl)-N-(oxolan-2-ylmethyl)propanamide
• 别名: N-[(1-cyclopentylpiperidin-4-yl)methyl]-3-(1-methyl-1H-pyrazol-5-yl)-N-(tetrahydrofuran-2-ylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.3060589
• LogD (pH = 7.4): -0.35195673
• Log P: 2.1486237
• 摩尔折射率: 127.4541 cm^3
• 极化性: 45.126953 Å^3
• 极化表面积: 50.6 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: 1.8
• LOG S: -3.67
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 8