methyl 4-(4-{1-[2-(dimethylamino)-N-methylacetamido]-2-phenylethyl}piperidin-1-yl)-4-oxobutanoate

• ChemBase编号: 316149
• 分子式: C23H35N3O4
• 平均质量: 417.5417
• 单一同位素质量: 417.26275662
• SMILES: C(=O)(N(C(C1CCN(C(=O)CCC(=O)OC)CC1)Cc1ccccc1)C)CN(C)C
• Canonical SMILES: COC(=O)CCC(=O)N1CCC(CC1)C(N(C(=O)CN(C)C)C)Cc1ccccc1
• InChI: InChI=1S/C23H35N3O4/c1-24(2)17-22(28)25(3)20(16-18-8-6-5-7-9-18)19-12-14-26(15-13-19)21(27)10-11-23(29)30-4/h5-9,19-20H,10-17H2,1-4H3
• InChIKey: YNMHZJJVIQNTQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-(4-{1-[2-(dimethylamino)-N-methylacetamido]-2-phenylethyl}piperidin-1-yl)-4-oxobutanoate
• IUPAC传统名: methyl 4-(4-{1-[2-(dimethylamino)-N-methylacetamido]-2-phenylethyl}piperidin-1-yl)-4-oxobutanoate
• 别名: methyl 4-(4-{1-[(N,N-dimethylglycyl)(methyl)amino]-2-phenylethyl}-1-piperidinyl)-4-oxobutanoate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.9238459
• LogD (pH = 7.4): 0.71306807
• Log P: 1.0665216
• 摩尔折射率: 116.9288 cm^3
• 极化性: 45.619972 Å^3
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.72
• LOG S: -1.46
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 8