N-benzyl-2-(4-{4-[(oxolan-2-ylmethyl)amino]piperidin-1-yl}phenyl)acetamide

• ChemBase编号: 864670
• 分子式: C25H33N3O2
• 平均质量: 407.54842
• 单一同位素质量: 407.25727731
• SMILES: N1(c2ccc(CC(=O)NCc3ccccc3)cc2)CCC(NCC2OCCC2)CC1
• Canonical SMILES: O=C(Cc1ccc(cc1)N1CCC(CC1)NCC1CCCO1)NCc1ccccc1
• InChI: InChI=1S/C25H33N3O2/c29-25(27-18-21-5-2-1-3-6-21)17-20-8-10-23(11-9-20)28-14-12-22(13-15-28)26-19-24-7-4-16-30-24/h1-3,5-6,8-11,22,24,26H,4,7,12-19H2,(H,27,29)
• InChIKey: LXDGTDZVKCJGGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-2-(4-{4-[(oxolan-2-ylmethyl)amino]piperidin-1-yl}phenyl)acetamide
• IUPAC传统名: N-benzyl-2-(4-{4-[(oxolan-2-ylmethyl)amino]piperidin-1-yl}phenyl)acetamide
• 别名: N-benzyl-2-(4-{4-[(tetrahydro-2-furanylmethyl)amino]-1-piperidinyl}phenyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.764982
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.3018358
• LogD (pH = 7.4): 0.47853643
• Log P: 2.9225917
• 摩尔折射率: 121.5368 cm^3
• 极化性: 46.978928 Å^3
• 极化表面积: 53.6 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: 2
• Log P: 2.95
• LOG S: -4.82
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 8