N-[3-({[1-(2-phenylethyl)piperidin-4-yl]amino}methyl)-5-(pyrrolidine-1-carbonyl)phenyl]acetamide

• ChemBase编号: 577154
• 分子式: C27H36N4O2
• 平均质量: 448.60034
• 单一同位素质量: 448.28382641
• SMILES: C(=O)(c1cc(NC(=O)C)cc(c1)CNC1CCN(CC1)CCc1ccccc1)N1CCCC1
• Canonical SMILES: CC(=O)Nc1cc(CNC2CCN(CC2)CCc2ccccc2)cc(c1)C(=O)N1CCCC1
• InChI: InChI=1S/C27H36N4O2/c1-21(32)29-26-18-23(17-24(19-26)27(33)31-12-5-6-13-31)20-28-25-10-15-30(16-11-25)14-9-22-7-3-2-4-8-22/h2-4,7-8,17-19,25,28H,5-6,9-16,20H2,1H3,(H,29,32)
• InChIKey: XIDVSRMHCCCWNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-({[1-(2-phenylethyl)piperidin-4-yl]amino}methyl)-5-(pyrrolidine-1-carbonyl)phenyl]acetamide
• IUPAC传统名: N-[3-({[1-(2-phenylethyl)piperidin-4-yl]amino}methyl)-5-(pyrrolidine-1-carbonyl)phenyl]acetamide
• 别名: N-[3-({[1-(2-phenylethyl)-4-piperidinyl]amino}methyl)-5-(1-pyrrolidinylcarbonyl)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.915474
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.3190145
• LogD (pH = 7.4): 0.18706843
• Log P: 2.5130353
• 摩尔折射率: 135.4005 cm^3
• 极化性: 51.25331 Å^3
• 极化表面积: 64.68 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: 2
• Log P: 2.08
• LOG S: -4.86
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 8