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

• ChemBase编号: 586442
• 分子式: C26H35N3O
• 平均质量: 405.5756
• 单一同位素质量: 405.27801276
• SMILES: N(C(=O)CCc1ccccc1)(Cc1cnccc1)CC1CCN(CC1)C1CCCC1
• Canonical SMILES: O=C(N(Cc1cccnc1)CC1CCN(CC1)C1CCCC1)CCc1ccccc1
• InChI: InChI=1S/C26H35N3O/c30-26(13-12-22-7-2-1-3-8-22)29(21-24-9-6-16-27-19-24)20-23-14-17-28(18-15-23)25-10-4-5-11-25/h1-3,6-9,16,19,23,25H,4-5,10-15,17-18,20-21H2
• InChIKey: BCNLIUPJKVVXRJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.51804405
• LogD (pH = 7.4): 1.5432932
• Log P: 4.044882
• 摩尔折射率: 122.7202 cm^3
• 极化性: 47.953537 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 3.46
• LOG S: -4.34
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 8