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

• ChemBase编号: 631788
• 分子式: C28H40N6O2
• 平均质量: 492.6562
• 单一同位素质量: 492.32127455
• SMILES: C1(=O)N(CCNC(=O)[C@H]2CN(C[C@H](C2)CN2CCN(CC2)C)Cc2cc3c(cc2)cccc3)CCN1
• Canonical SMILES: CN1CCN(CC1)C[C@@H]1CN(Cc2ccc3c(c2)cccc3)C[C@@H](C1)C(=O)NCCN1CCNC1=O
• InChI: InChI=1S/C28H40N6O2/c1-31-12-14-32(15-13-31)19-23-17-26(27(35)29-8-10-34-11-9-30-28(34)36)21-33(20-23)18-22-6-7-24-4-2-3-5-25(24)16-22/h2-7,16,23,26H,8-15,17-21H2,1H3,(H,29,35)(H,30,36)/t23-,26-/m1/s1
• InChIKey: VTBMOZFNVBZNLK-ZEQKJWHPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 71.16 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 13.760756
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.913841
• LogD (pH = 7.4): -2.0428896
• Log P: 1.0397323
• 摩尔折射率: 143.9708 cm^3
• 极化性: 56.936745 Å^3

Provided by Chembridge

• 极化表面积: 71.16 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 5
• 质子供体: 2
• Log P: 1.23
• LOG S: -2.58