methyl 4-[({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)(methyl)carbamoyl]butanoate

• ChemBase编号: 817560
• 分子式: C22H34N2O4
• 平均质量: 390.51636
• 单一同位素质量: 390.25185758
• SMILES: C(=O)(N(CC1CN(CCc2ccc(cc2)OC)CCC1)C)CCCC(=O)OC
• Canonical SMILES: COC(=O)CCCC(=O)N(CC1CCCN(C1)CCc1ccc(cc1)OC)C
• InChI: InChI=1S/C22H34N2O4/c1-23(21(25)7-4-8-22(26)28-3)16-19-6-5-14-24(17-19)15-13-18-9-11-20(27-2)12-10-18/h9-12,19H,4-8,13-17H2,1-3H3
• InChIKey: HOBXBGMXCJVZNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)(methyl)carbamoyl]butanoate
• IUPAC传统名: methyl 4-[({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)(methyl)carbamoyl]butanoate
• 别名: methyl 5-[({1-[2-(4-methoxyphenyl)ethyl]-3-piperidinyl}methyl)(methyl)amino]-5-oxopentanoate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0472844
• LogD (pH = 7.4): 0.47680914
• Log P: 2.216816
• 摩尔折射率: 110.5238 cm^3
• 极化性: 43.16398 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: 2.67
• LOG S: -2.98
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 9