methyl 3-[ethyl({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)carbamoyl]propanoate

• ChemBase编号: 573664
• 分子式: C22H34N2O4
• 平均质量: 390.51636
• 单一同位素质量: 390.25185758
• SMILES: C(=O)(N(CC1CN(CCc2cc(OC)ccc2)CCC1)CC)CCC(=O)OC
• Canonical SMILES: COC(=O)CCC(=O)N(CC1CCCN(C1)CCc1cccc(c1)OC)CC
• InChI: InChI=1S/C22H34N2O4/c1-4-24(21(25)10-11-22(26)28-3)17-19-8-6-13-23(16-19)14-12-18-7-5-9-20(15-18)27-2/h5,7,9,15,19H,4,6,8,10-14,16-17H2,1-3H3
• InChIKey: QKQCSTHCDPZSBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[ethyl({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)carbamoyl]propanoate
• IUPAC传统名: methyl 3-[ethyl({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)carbamoyl]propanoate
• 别名: methyl 4-[ethyl({1-[2-(3-methoxyphenyl)ethyl]-3-piperidinyl}methyl)amino]-4-oxobutanoate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0182887
• LogD (pH = 7.4): 0.619056
• Log P: 2.1290553
• 摩尔折射率: 110.6714 cm^3
• 极化性: 43.16461 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.94
• LOG S: -2.67
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 8