(2R)-2-amino-N-(1-methylpiperidin-4-yl)-N-(pyridin-4-ylmethyl)-2-(thiophen-2-yl)acetamide

• ChemBase编号: 706785
• 分子式: C18H24N4OS
• 平均质量: 344.47436
• 单一同位素质量: 344.16708241
• SMILES: C(=O)([C@H](c1sccc1)N)N(C1CCN(CC1)C)Cc1ccncc1
• Canonical SMILES: CN1CCC(CC1)N(C(=O)[C@H](c1cccs1)N)Cc1ccncc1
• InChI: InChI=1S/C18H24N4OS/c1-21-10-6-15(7-11-21)22(13-14-4-8-20-9-5-14)18(23)17(19)16-3-2-12-24-16/h2-5,8-9,12,15,17H,6-7,10-11,13,19H2,1H3/t17-/m0/s1
• InChIKey: GLLPZBGNWJLOHH-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-amino-N-(1-methylpiperidin-4-yl)-N-(pyridin-4-ylmethyl)-2-(thiophen-2-yl)acetamide
• IUPAC传统名: (2R)-2-amino-N-(1-methylpiperidin-4-yl)-N-(pyridin-4-ylmethyl)-2-(thiophen-2-yl)acetamide
• 别名: (2R)-2-amino-N-(1-methyl-4-piperidinyl)-N-(4-pyridinylmethyl)-2-(2-thienyl)acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.8060236
• LogD (pH = 7.4): -0.4435932
• Log P: 0.8758516
• 摩尔折射率: 96.7736 cm^3
• 极化性: 37.774925 Å^3
• 极化表面积: 62.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.03
• LOG S: -1.29
• 极化表面积: 62.46 Å^2
• 可自由旋转的化学键: 5