(3R,5S)-1-benzyl-5-[(2,3-dihydro-1H-inden-5-yloxy)methyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]piperidine-3-carboxamide

• ChemBase编号: 533529
• 分子式: C30H41N3O2
• 平均质量: 475.66544
• 单一同位素质量: 475.31987757
• SMILES: [C@H]1(C(=O)NCCC2N(CCC2)C)CN(C[C@H](C1)COc1cc2c(cc1)CCC2)Cc1ccccc1
• Canonical SMILES: CN1CCCC1CCNC(=O)[C@@H]1C[C@H](COc2ccc3c(c2)CCC3)CN(C1)Cc1ccccc1
• InChI: InChI=1S/C30H41N3O2/c1-32-16-6-11-28(32)14-15-31-30(34)27-17-24(20-33(21-27)19-23-7-3-2-4-8-23)22-35-29-13-12-25-9-5-10-26(25)18-29/h2-4,7-8,12-13,18,24,27-28H,5-6,9-11,14-17,19-22H2,1H3,(H,31,34)/t24-,27+,28?/m0/s1
• InChIKey: SDJKINQKSQEVIZ-LSSUXWNUSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-1-benzyl-5-[(2,3-dihydro-1H-inden-5-yloxy)methyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]piperidine-3-carboxamide
• IUPAC传统名: (3R,5S)-1-benzyl-5-[(2,3-dihydro-1H-inden-5-yloxy)methyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]piperidine-3-carboxamide
• 别名: (3R,5S)-1-benzyl-5-[(2,3-dihydro-1H-inden-5-yloxy)methyl]-N-[2-(1-methyl-2-pyrrolidinyl)ethyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.826491
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1716444
• LogD (pH = 7.4): 0.77133805
• Log P: 4.416251
• 摩尔折射率: 143.0858 cm^3
• 极化性: 55.690144 Å^3
• 极化表面积: 44.81 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: 4
• 质子供体: 1
• Log P: 5.6
• LOG S: -4.73
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 9