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

• ChemBase编号: 848932
• 分子式: C25H40N4O2
• 平均质量: 428.6107
• 单一同位素质量: 428.31512654
• SMILES: N(C(=O)C1CCN(C2CCN(CC2)CCCc2ccccc2)CC1)[C@H](C(=O)N)C(C)C
• Canonical SMILES: CC([C@@H](C(=O)N)NC(=O)C1CCN(CC1)C1CCN(CC1)CCCc1ccccc1)C
• InChI: InChI=1S/C25H40N4O2/c1-19(2)23(24(26)30)27-25(31)21-10-17-29(18-11-21)22-12-15-28(16-13-22)14-6-9-20-7-4-3-5-8-20/h3-5,7-8,19,21-23H,6,9-18H2,1-2H3,(H2,26,30)(H,27,31)/t23-/m0/s1
• InChIKey: KBHFGPDTZFVWTJ-QHCPKHFHSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-3-methyl-2-({1-[1-(3-phenylpropyl)piperidin-4-yl]piperidin-4-yl}formamido)butanamide
• IUPAC传统名: (2S)-3-methyl-2-({1-[1-(3-phenylpropyl)piperidin-4-yl]piperidin-4-yl}formamido)butanamide
• 别名: N-[(1S)-1-(aminocarbonyl)-2-methylpropyl]-1'-(3-phenylpropyl)-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.935934
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.1988533
• LogD (pH = 7.4): -0.68123615
• Log P: 2.291823
• 摩尔折射率: 125.9049 cm^3
• 极化性: 49.258636 Å^3
• 极化表面积: 78.67 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: 4
• 质子供体: 2
• Log P: 1.49
• LOG S: -2.48
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 8