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

• ChemBase编号: 783283
• 分子式: C23H36N4O2
• 平均质量: 400.55754
• 单一同位素质量: 400.28382641
• SMILES: N(C(=O)CCc1nccnc1)(CC1OCCC1)CC1CCN(CC1)C1CCCC1
• Canonical SMILES: O=C(N(CC1CCCO1)CC1CCN(CC1)C1CCCC1)CCc1cnccn1
• InChI: InChI=1S/C23H36N4O2/c28-23(8-7-20-16-24-11-12-25-20)27(18-22-6-3-15-29-22)17-19-9-13-26(14-10-19)21-4-1-2-5-21/h11-12,16,19,21-22H,1-10,13-15,17-18H2
• InChIKey: NFJWDBDWVHJKKG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.0593266
• LogD (pH = 7.4): -1.1053379
• Log P: 1.3952411
• 摩尔折射率: 113.7816 cm^3
• 极化性: 44.76476 Å^3
• 极化表面积: 58.56 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: 5
• 质子供体: 0
• Log P: 1.69
• LOG S: -2.75
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 8