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

• ChemBase编号: 412294
• 分子式: C27H37N5O3
• 平均质量: 479.61438
• 单一同位素质量: 479.28964007
• SMILES: C1(=O)N(CCNC(=O)[C@H]2CN(C[C@H](C2)CN2CCOCC2)Cc2cc3c(cc2)cccc3)CCN1
• Canonical SMILES: O=C([C@H]1CN(C[C@H](C1)CN1CCOCC1)Cc1ccc2c(c1)cccc2)NCCN1CCNC1=O
• InChI: InChI=1S/C27H37N5O3/c33-26(28-7-9-32-10-8-29-27(32)34)25-16-22(18-30-11-13-35-14-12-30)19-31(20-25)17-21-5-6-23-3-1-2-4-24(23)15-21/h1-6,15,22,25H,7-14,16-20H2,(H,28,33)(H,29,34)/t22-,25-/m1/s1
• InChIKey: FCNRLSKRNUMQCT-RCZVLFRGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.760714
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.969391
• LogD (pH = 7.4): -1.3574706
• Log P: 0.9741124
• 摩尔折射率: 136.9952 cm^3
• 极化性: 54.24718 Å^3
• 极化表面积: 77.15 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: 2.16
• LOG S: -3.02
• 极化表面积: 77.15 Å^2
• 可自由旋转的化学键: 8