N-[(1S,2R)-2-[(1-ethylpiperidin-4-yl)amino]cyclobutyl]-2-[methyl(pyridin-4-ylmethyl)amino]acetamide

• ChemBase编号: 507070
• 分子式: C20H33N5O
• 平均质量: 359.50892
• 单一同位素质量: 359.2685107
• SMILES: C(=O)(N[C@@H]1[C@H](NC2CCN(CC2)CC)CC1)CN(Cc1ccncc1)C
• Canonical SMILES: CCN1CCC(CC1)N[C@@H]1CC[C@@H]1NC(=O)CN(Cc1ccncc1)C
• InChI: InChI=1S/C20H33N5O/c1-3-25-12-8-17(9-13-25)22-18-4-5-19(18)23-20(26)15-24(2)14-16-6-10-21-11-7-16/h6-7,10-11,17-19,22H,3-5,8-9,12-15H2,1-2H3,(H,23,26)/t18-,19+/m1/s1
• InChIKey: XQPJHCVJUDFDKY-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,2R)-2-[(1-ethylpiperidin-4-yl)amino]cyclobutyl]-2-[methyl(pyridin-4-ylmethyl)amino]acetamide
• IUPAC传统名: N-[(1S,2R)-2-[(1-ethylpiperidin-4-yl)amino]cyclobutyl]-2-[methyl(pyridin-4-ylmethyl)amino]acetamide
• 别名: N~1~-{(1S*,2R*)-2-[(1-ethyl-4-piperidinyl)amino]cyclobutyl}-N~2~-methyl-N~2~-(4-pyridinylmethyl)glycinamide

理论计算性质

JChem

• Acid pKa: 15.476685
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -6.3955507
• LogD (pH = 7.4): -2.7794628
• Log P: 0.13622919
• 摩尔折射率: 105.0528 cm^3
• 极化性: 41.38441 Å^3
• 极化表面积: 60.5 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.44
• LOG S: -0.9
• 极化表面积: 60.5 Å^2
• 可自由旋转的化学键: 8