N-[(1-{[3-(pyridin-2-ylmethoxy)phenyl]methyl}piperidin-4-yl)methyl]acetamide

• ChemBase编号: 761327
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: N1(Cc2cc(OCc3ncccc3)ccc2)CCC(CNC(=O)C)CC1
• Canonical SMILES: CC(=O)NCC1CCN(CC1)Cc1cccc(c1)OCc1ccccn1
• InChI: InChI=1S/C21H27N3O2/c1-17(25)23-14-18-8-11-24(12-9-18)15-19-5-4-7-21(13-19)26-16-20-6-2-3-10-22-20/h2-7,10,13,18H,8-9,11-12,14-16H2,1H3,(H,23,25)
• InChIKey: VMDCVDMNWJZWCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-{[3-(pyridin-2-ylmethoxy)phenyl]methyl}piperidin-4-yl)methyl]acetamide
• IUPAC传统名: N-[(1-{[3-(pyridin-2-ylmethoxy)phenyl]methyl}piperidin-4-yl)methyl]acetamide
• 别名: N-({1-[3-(2-pyridinylmethoxy)benzyl]-4-piperidinyl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.763811
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1219954
• LogD (pH = 7.4): 0.6180877
• Log P: 1.8358691
• 摩尔折射率: 102.641 cm^3
• 极化性: 40.11753 Å^3
• 极化表面积: 54.46 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: 4
• 质子供体: 1
• Log P: 1.33
• LOG S: -1.61
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7