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

• ChemBase编号: 726875
• 分子式: C26H41N3O3
• 平均质量: 443.62204
• 单一同位素质量: 443.31479219
• SMILES: N(C(=O)C1CCN(C2CCN(CC2)CCCc2ccccc2)CC1)[C@H](C(=O)OC)C(C)C
• Canonical SMILES: COC(=O)[C@H](C(C)C)NC(=O)C1CCN(CC1)C1CCN(CC1)CCCc1ccccc1
• InChI: InChI=1S/C26H41N3O3/c1-20(2)24(26(31)32-3)27-25(30)22-11-18-29(19-12-22)23-13-16-28(17-14-23)15-7-10-21-8-5-4-6-9-21/h4-6,8-9,20,22-24H,7,10-19H2,1-3H3,(H,27,30)/t24-/m0/s1
• InChIKey: TZOLKNVAQLUHKE-DEOSSOPVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.6463585
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2460132
• LogD (pH = 7.4): 0.27163422
• Log P: 3.2446594
• 摩尔折射率: 128.8518 cm^3
• 极化性: 50.654522 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.83
• LOG S: -4.06
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 8