methyl 3-{[1-(1-benzylpiperidin-4-yl)piperidin-3-yl]formamido}propanoate

• ChemBase编号: 743200
• 分子式: C22H33N3O3
• 平均质量: 387.51572
• 单一同位素质量: 387.25219193
• SMILES: N1(CC(C(=O)NCCC(=O)OC)CCC1)C1CCN(CC1)Cc1ccccc1
• Canonical SMILES: COC(=O)CCNC(=O)C1CCCN(C1)C1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C22H33N3O3/c1-28-21(26)9-12-23-22(27)19-8-5-13-25(17-19)20-10-14-24(15-11-20)16-18-6-3-2-4-7-18/h2-4,6-7,19-20H,5,8-17H2,1H3,(H,23,27)
• InChIKey: KWGDNQURCDFGBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{[1-(1-benzylpiperidin-4-yl)piperidin-3-yl]formamido}propanoate
• IUPAC传统名: methyl 3-{[1-(1-benzylpiperidin-4-yl)piperidin-3-yl]formamido}propanoate
• 别名: methyl N-[(1'-benzyl-1,4'-bipiperidin-3-yl)carbonyl]-beta-alaninate

理论计算性质

JChem

• Acid pKa: 15.787032
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.7328439
• LogD (pH = 7.4): -1.4787178
• Log P: 1.4480903
• 摩尔折射率: 110.5517 cm^3
• 极化性: 43.359375 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: 2.3
• LOG S: -2.4
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7