2-methyl-N-({methyl[1-(2-phenylethyl)piperidin-3-yl]carbamoyl}methyl)propanamide

• ChemBase编号: 771578
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: N(C(=O)CNC(=O)C(C)C)(C1CN(CCc2ccccc2)CCC1)C
• Canonical SMILES: O=C(C(C)C)NCC(=O)N(C1CCCN(C1)CCc1ccccc1)C
• InChI: InChI=1S/C20H31N3O2/c1-16(2)20(25)21-14-19(24)22(3)18-10-7-12-23(15-18)13-11-17-8-5-4-6-9-17/h4-6,8-9,16,18H,7,10-15H2,1-3H3,(H,21,25)
• InChIKey: ZQIHZJGAZBTBAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-({methyl[1-(2-phenylethyl)piperidin-3-yl]carbamoyl}methyl)propanamide
• IUPAC传统名: 2-methyl-N-({methyl[1-(2-phenylethyl)piperidin-3-yl]carbamoyl}methyl)propanamide
• 别名: 2-methyl-N-(2-{methyl[1-(2-phenylethyl)-3-piperidinyl]amino}-2-oxoethyl)propanamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 13.290325
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.9219075
• LogD (pH = 7.4): 0.80264264
• Log P: 2.0526462
• 摩尔折射率: 100.8621 cm^3
• 极化性: 39.24789 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 1.99
• LOG S: -3.42
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7