methyl 2-({1-[1-(3-phenylpropyl)piperidin-4-yl]piperidin-4-yl}formamido)acetate

• ChemBase编号: 557357
• 分子式: C23H35N3O3
• 平均质量: 401.5423
• 单一同位素质量: 401.267842
• SMILES: N1(C2CCN(CC2)CCCc2ccccc2)CCC(C(=O)NCC(=O)OC)CC1
• Canonical SMILES: COC(=O)CNC(=O)C1CCN(CC1)C1CCN(CC1)CCCc1ccccc1
• InChI: InChI=1S/C23H35N3O3/c1-29-22(27)18-24-23(28)20-9-16-26(17-10-20)21-11-14-25(15-12-21)13-5-8-19-6-3-2-4-7-19/h2-4,6-7,20-21H,5,8-18H2,1H3,(H,24,28)
• InChIKey: NIDKCMZNSCIUHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-({1-[1-(3-phenylpropyl)piperidin-4-yl]piperidin-4-yl}formamido)acetate
• IUPAC传统名: methyl 2-({1-[1-(3-phenylpropyl)piperidin-4-yl]piperidin-4-yl}formamido)acetate
• 别名: methyl N-{[1'-(3-phenylpropyl)-1,4'-bipiperidin-4-yl]carbonyl}glycinate

理论计算性质

JChem

• Acid pKa: 12.779952
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.7022738
• LogD (pH = 7.4): -1.1846405
• Log P: 1.7884
• 摩尔折射率: 115.3623 cm^3
• 极化性: 45.12748 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.37
• LOG S: -3.24
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 8