N-[(2S)-3-(1H-imidazol-4-yl)-1-[4-(morpholin-4-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]acetamide

• ChemBase编号: 577726
• 分子式: C18H29N5O3
• 平均质量: 363.45456
• 单一同位素质量: 363.22703981
• SMILES: C(=O)(N1CCC(CN2CCOCC2)CC1)[C@@H](NC(=O)C)Cc1nc[nH]c1
• Canonical SMILES: O=C([C@H](Cc1nc[nH]c1)NC(=O)C)N1CCC(CC1)CN1CCOCC1
• InChI: InChI=1S/C18H29N5O3/c1-14(24)21-17(10-16-11-19-13-20-16)18(25)23-4-2-15(3-5-23)12-22-6-8-26-9-7-22/h11,13,15,17H,2-10,12H2,1H3,(H,19,20)(H,21,24)/t17-/m0/s1
• InChIKey: JGOKSHQJEDYMBV-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S)-3-(1H-imidazol-4-yl)-1-[4-(morpholin-4-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]acetamide
• IUPAC传统名: N-[(2S)-3-(1H-imidazol-4-yl)-1-[4-(morpholin-4-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]acetamide
• 别名: N-{(1S)-1-(1H-imidazol-4-ylmethyl)-2-[4-(4-morpholinylmethyl)-1-piperidinyl]-2-oxoethyl}acetamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 12.472185
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.405098
• LogD (pH = 7.4): -1.9286966
• Log P: -1.282869
• 摩尔折射率: 97.8963 cm^3
• 极化性: 37.98318 Å^3
• 极化表面积: 90.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.88
• LOG S: -2.41
• 极化表面积: 90.56 Å^2
• 可自由旋转的化学键: 6