(3R,5S)-5-(morpholin-4-ylmethyl)-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-1-(2-phenylethyl)piperidine-3-carboxamide

• ChemBase编号: 718499
• 分子式: C24H37N5O3
• 平均质量: 443.58228
• 单一同位素质量: 443.28964007
• SMILES: C1(=O)N(CCNC(=O)[C@H]2CN(C[C@H](C2)CN2CCOCC2)CCc2ccccc2)CCN1
• Canonical SMILES: O=C([C@H]1CN(CCc2ccccc2)C[C@H](C1)CN1CCOCC1)NCCN1CCNC1=O
• InChI: InChI=1S/C24H37N5O3/c30-23(25-7-10-29-11-8-26-24(29)31)22-16-21(17-27-12-14-32-15-13-27)18-28(19-22)9-6-20-4-2-1-3-5-20/h1-5,21-22H,6-19H2,(H,25,30)(H,26,31)/t21-,22-/m1/s1
• InChIKey: CXNKNIIHIKQFGF-FGZHOGPDSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-5-(morpholin-4-ylmethyl)-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-1-(2-phenylethyl)piperidine-3-carboxamide
• IUPAC传统名: (3R,5S)-5-(morpholin-4-ylmethyl)-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-1-(2-phenylethyl)piperidine-3-carboxamide
• 别名: (3R,5S)-5-(4-morpholinylmethyl)-N-[2-(2-oxo-1-imidazolidinyl)ethyl]-1-(2-phenylethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.76111
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.6800332
• LogD (pH = 7.4): -2.1897948
• Log P: 0.2732968
• 摩尔折射率: 125.3 cm^3
• 极化性: 48.517952 Å^3
• 极化表面积: 77.15 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.22
• LOG S: -2.58
• 极化表面积: 77.15 Å^2
• 可自由旋转的化学键: 9