N-[(1-cyclopentylpiperidin-4-yl)methyl]-2-(3-methylphenyl)-N-(pyridin-3-ylmethyl)acetamide

• ChemBase编号: 454652
• 分子式: C26H35N3O
• 平均质量: 405.5756
• 单一同位素质量: 405.27801276
• SMILES: C(=O)(N(Cc1cnccc1)CC1CCN(CC1)C1CCCC1)Cc1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)CC(=O)N(Cc1cccnc1)CC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C26H35N3O/c1-21-6-4-7-23(16-21)17-26(30)29(20-24-8-5-13-27-18-24)19-22-11-14-28(15-12-22)25-9-2-3-10-25/h4-8,13,16,18,22,25H,2-3,9-12,14-15,17,19-20H2,1H3
• InChIKey: LFJNWUFOQMBJHL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.586897
• LogD (pH = 7.4): 1.6121459
• Log P: 4.1137342
• 摩尔折射率: 123.1604 cm^3
• 极化性: 47.87284 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.54
• LOG S: -4.5
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 7