(2S)-2-amino-N-({2-[4-(2-methoxyphenyl)piperazin-1-yl]pyridin-3-yl}methyl)butanamide

• ChemBase编号: 834761
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: c1(N2CCN(c3c(OC)cccc3)CC2)c(CNC(=O)[C@@H](N)CC)cccn1
• Canonical SMILES: CC[C@@H](C(=O)NCc1cccnc1N1CCN(CC1)c1ccccc1OC)N
• InChI: InChI=1S/C21H29N5O2/c1-3-17(22)21(27)24-15-16-7-6-10-23-20(16)26-13-11-25(12-14-26)18-8-4-5-9-19(18)28-2/h4-10,17H,3,11-15,22H2,1-2H3,(H,24,27)/t17-/m0/s1
• InChIKey: RPSLIAWTNBBXIX-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-amino-N-({2-[4-(2-methoxyphenyl)piperazin-1-yl]pyridin-3-yl}methyl)butanamide
• IUPAC传统名: (2S)-2-amino-N-({2-[4-(2-methoxyphenyl)piperazin-1-yl]pyridin-3-yl}methyl)butanamide
• 别名: (2S)-2-amino-N-({2-[4-(2-methoxyphenyl)piperazin-1-yl]pyridin-3-yl}methyl)butanamide

理论计算性质

JChem

• Acid pKa: 14.99584
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.2173085
• LogD (pH = 7.4): 1.0468498
• Log P: 2.1504152
• 摩尔折射率: 111.9498 cm^3
• 极化性: 42.39841 Å^3
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.14
• LOG S: -2.97
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 7