methyl 2-(4-{3-[(2-phenylethyl)carbamoyl]piperidin-1-yl}piperidin-1-yl)acetate

• ChemBase编号: 472653
• 分子式: C22H33N3O3
• 平均质量: 387.51572
• 单一同位素质量: 387.25219193
• SMILES: N1(CC(C(=O)NCCc2ccccc2)CCC1)C1CCN(CC(=O)OC)CC1
• Canonical SMILES: COC(=O)CN1CCC(CC1)N1CCCC(C1)C(=O)NCCc1ccccc1
• InChI: InChI=1S/C22H33N3O3/c1-28-21(26)17-24-14-10-20(11-15-24)25-13-5-8-19(16-25)22(27)23-12-9-18-6-3-2-4-7-18/h2-4,6-7,19-20H,5,8-17H2,1H3,(H,23,27)
• InChIKey: KMLYFYKMENWDRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(4-{3-[(2-phenylethyl)carbamoyl]piperidin-1-yl}piperidin-1-yl)acetate
• IUPAC传统名: methyl 2-(4-{3-[(2-phenylethyl)carbamoyl]piperidin-1-yl}piperidin-1-yl)acetate
• 别名: methyl (3-{[(2-phenylethyl)amino]carbonyl}-1,4'-bipiperidin-1'-yl)acetate

理论计算性质

JChem

• Acid pKa: 16.052904
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0778992
• LogD (pH = 7.4): -1.1907799
• Log P: 1.4997388
• 摩尔折射率: 110.6073 cm^3
• 极化性: 43.361374 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.46
• LOG S: -4.13
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 8