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

• ChemBase编号: 496628
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: N(C(=O)COC)(Cc1cnccc1)CC1CCN(CC1)C1CCCC1
• Canonical SMILES: COCC(=O)N(Cc1cccnc1)CC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C20H31N3O2/c1-25-16-20(24)23(15-18-5-4-10-21-13-18)14-17-8-11-22(12-9-17)19-6-2-3-7-19/h4-5,10,13,17,19H,2-3,6-9,11-12,14-16H2,1H3
• InChIKey: WMYUSQKZILFWSN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): -0.9097368
• Log P: 1.5918517
• 摩尔折射率: 99.8507 cm^3
• 极化性: 39.018322 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 19.790024
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.9349846

Provided by Chembridge

• Log P: 1.49
• LOG S: -1.22
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 0