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

• ChemBase编号: 510319
• 分子式: C23H33N5O
• 平均质量: 395.54102
• 单一同位素质量: 395.2685107
• SMILES: N(C(=O)CCn1nccc1)(Cc1cnccc1)CC1CCN(CC1)C1CCCC1
• Canonical SMILES: O=C(N(Cc1cccnc1)CC1CCN(CC1)C1CCCC1)CCn1cccn1
• InChI: InChI=1S/C23H33N5O/c29-23(10-16-28-13-4-12-25-28)27(19-21-5-3-11-24-17-21)18-20-8-14-26(15-9-20)22-6-1-2-7-22/h3-5,11-13,17,20,22H,1-2,6-10,14-16,18-19H2
• InChIKey: SEFDDUCGEXGAKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclopentylpiperidin-4-yl)methyl]-3-(1H-pyrazol-1-yl)-N-(pyridin-3-ylmethyl)propanamide
• IUPAC传统名: N-[(1-cyclopentylpiperidin-4-yl)methyl]-3-(pyrazol-1-yl)-N-(pyridin-3-ylmethyl)propanamide
• 别名: N-[(1-cyclopentyl-4-piperidinyl)methyl]-3-(1H-pyrazol-1-yl)-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): -1.4215516
• LogD (pH = 7.4): -0.39616936
• Log P: 2.1054208
• 摩尔折射率: 126.499 cm^3
• 极化性: 44.73038 Å^3
• 极化表面积: 54.26 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: 2.0
• LOG S: -3.09
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 8