N,N-dimethyl-2-({1-[1-(2-phenylethyl)piperidin-4-yl]piperidin-3-yl}formamido)acetamide

• ChemBase编号: 748603
• 分子式: C23H36N4O2
• 平均质量: 400.55754
• 单一同位素质量: 400.28382641
• SMILES: N1(CC(C(=O)NCC(=O)N(C)C)CCC1)C1CCN(CC1)CCc1ccccc1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)CCc1ccccc1)NCC(=O)N(C)C
• InChI: InChI=1S/C23H36N4O2/c1-25(2)22(28)17-24-23(29)20-9-6-13-27(18-20)21-11-15-26(16-12-21)14-10-19-7-4-3-5-8-19/h3-5,7-8,20-21H,6,9-18H2,1-2H3,(H,24,29)
• InChIKey: ZAZBQUHQQUMJMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-({1-[1-(2-phenylethyl)piperidin-4-yl]piperidin-3-yl}formamido)acetamide
• IUPAC传统名: N,N-dimethyl-2-({1-[1-(2-phenylethyl)piperidin-4-yl]piperidin-3-yl}formamido)acetamide
• 别名: N-[2-(dimethylamino)-2-oxoethyl]-1'-(2-phenylethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.252407
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.4298277
• LogD (pH = 7.4): -2.0832422
• Log P: 0.9942543
• 摩尔折射率: 117.4538 cm^3
• 极化性: 45.571865 Å^3
• 极化表面积: 55.89 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: 1.7
• LOG S: -3.57
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 7