N-[(1-cyclopentylpiperidin-4-yl)methyl]-3-(2-oxopyrrolidin-1-yl)-N-(pyridin-3-ylmethyl)propanamide

• ChemBase编号: 428849
• 分子式: C24H36N4O2
• 平均质量: 412.56824
• 单一同位素质量: 412.28382641
• SMILES: N1(C(=O)CCC1)CCC(=O)N(Cc1cnccc1)CC1CCN(CC1)C1CCCC1
• Canonical SMILES: O=C(N(Cc1cccnc1)CC1CCN(CC1)C1CCCC1)CCN1CCCC1=O
• InChI: InChI=1S/C24H36N4O2/c29-23-8-4-13-27(23)16-11-24(30)28(19-21-5-3-12-25-17-21)18-20-9-14-26(15-10-20)22-6-1-2-7-22/h3,5,12,17,20,22H,1-2,4,6-11,13-16,18-19H2
• InChIKey: BHZOHNXJXDZFGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclopentylpiperidin-4-yl)methyl]-3-(2-oxopyrrolidin-1-yl)-N-(pyridin-3-ylmethyl)propanamide
• IUPAC传统名: N-[(1-cyclopentylpiperidin-4-yl)methyl]-3-(2-oxopyrrolidin-1-yl)-N-(pyridin-3-ylmethyl)propanamide
• 别名: N-[(1-cyclopentyl-4-piperidinyl)methyl]-3-(2-oxo-1-pyrrolidinyl)-N-(3-pyridinylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.1784558
• LogD (pH = 7.4): -1.1532068
• Log P: 1.3483818
• 摩尔折射率: 118.6922 cm^3
• 极化性: 46.1729 Å^3
• 极化表面积: 56.75 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: 1.61
• LOG S: -1.61
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 8