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

• ChemBase编号: 591854
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: N(C(=O)CCOC)(Cc1cnccc1)CC1CCN(CC1)C1CCCC1
• Canonical SMILES: COCCC(=O)N(Cc1cccnc1)CC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C21H33N3O2/c1-26-14-10-21(25)24(17-19-5-4-11-22-15-19)16-18-8-12-23(13-9-18)20-6-2-3-7-20/h4-5,11,15,18,20H,2-3,6-10,12-14,16-17H2,1H3
• InChIKey: YCCKMHFKOMYSDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclopentylpiperidin-4-yl)methyl]-3-methoxy-N-(pyridin-3-ylmethyl)propanamide
• IUPAC传统名: N-[(1-cyclopentylpiperidin-4-yl)methyl]-3-methoxy-N-(pyridin-3-ylmethyl)propanamide
• 别名: N-[(1-cyclopentyl-4-piperidinyl)methyl]-3-methoxy-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): -1.6979731
• LogD (pH = 7.4): -0.6727241
• Log P: 1.8288645
• 摩尔折射率: 104.5501 cm^3
• 极化性: 40.860596 Å^3
• 极化表面积: 45.67 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: 1.73
• LOG S: -1.98
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 7