(3R,5R)-N-[2-(1H-indol-3-yl)ethyl]-1-[(1-methyl-1H-imidazol-2-yl)methyl]-5-(pyrrolidin-1-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 526045
• 分子式: C26H36N6O
• 平均质量: 448.60364
• 单一同位素质量: 448.2950598
• SMILES: c1(n(ccn1)C)CN1C[C@H](C(=O)NCCc2c[nH]c3c2cccc3)C[C@@H](C1)CN1CCCC1
• Canonical SMILES: O=C([C@@H]1C[C@@H](CN(C1)Cc1nccn1C)CN1CCCC1)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C26H36N6O/c1-30-13-10-27-25(30)19-32-17-20(16-31-11-4-5-12-31)14-22(18-32)26(33)28-9-8-21-15-29-24-7-3-2-6-23(21)24/h2-3,6-7,10,13,15,20,22,29H,4-5,8-9,11-12,14,16-19H2,1H3,(H,28,33)/t20-,22-/m1/s1
• InChIKey: HTHTVFGMOXOIML-IFMALSPDSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5R)-N-[2-(1H-indol-3-yl)ethyl]-1-[(1-methyl-1H-imidazol-2-yl)methyl]-5-(pyrrolidin-1-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: (3R,5R)-N-[2-(1H-indol-3-yl)ethyl]-1-[(1-methylimidazol-2-yl)methyl]-5-(pyrrolidin-1-ylmethyl)piperidine-3-carboxamide
• 别名: (3R,5R)-N-[2-(1H-indol-3-yl)ethyl]-1-[(1-methyl-1H-imidazol-2-yl)methyl]-5-(1-pyrrolidinylmethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.717802
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.3180401
• LogD (pH = 7.4): -0.43627638
• Log P: 1.9350579
• 摩尔折射率: 132.7494 cm^3
• 极化性: 52.30625 Å^3
• 极化表面积: 69.19 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: 2.31
• LOG S: -3.4
• 极化表面积: 69.19 Å^2
• 可自由旋转的化学键: 8