methyl (2S)-3-methyl-2-{[(1-methylpiperidin-4-yl)(pyridin-4-ylmethyl)carbamoyl]amino}butanoate

• ChemBase编号: 592913
• 分子式: C19H30N4O3
• 平均质量: 362.4665
• 单一同位素质量: 362.23179084
• SMILES: C(=O)(N[C@H](C(=O)OC)C(C)C)N(C1CCN(CC1)C)Cc1ccncc1
• Canonical SMILES: COC(=O)[C@H](C(C)C)NC(=O)N(C1CCN(CC1)C)Cc1ccncc1
• InChI: InChI=1S/C19H30N4O3/c1-14(2)17(18(24)26-4)21-19(25)23(13-15-5-9-20-10-6-15)16-7-11-22(3)12-8-16/h5-6,9-10,14,16-17H,7-8,11-13H2,1-4H3,(H,21,25)/t17-/m0/s1
• InChIKey: KOQMBEGMBQAKGF-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-3-methyl-2-{[(1-methylpiperidin-4-yl)(pyridin-4-ylmethyl)carbamoyl]amino}butanoate
• IUPAC传统名: methyl (2S)-3-methyl-2-{[(1-methylpiperidin-4-yl)(pyridin-4-ylmethyl)carbamoyl]amino}butanoate
• 别名: methyl N-{[(1-methyl-4-piperidinyl)(4-pyridinylmethyl)amino]carbonyl}-L-valinate

理论计算性质

JChem

• Acid pKa: 14.693485
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0011709
• LogD (pH = 7.4): -0.13808417
• Log P: 0.92093796
• 摩尔折射率: 100.0827 cm^3
• 极化性: 39.125847 Å^3
• 极化表面积: 74.77 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: 5
• 质子供体: 1
• Log P: 1.68
• LOG S: -1.98
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 7