(3R,5R)-1-(2-methylpropyl)-N-(oxolan-2-ylmethyl)-5-(pyrrolidin-1-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 632568
• 分子式: C20H37N3O2
• 平均质量: 351.52668
• 单一同位素质量: 351.28857744
• SMILES: [C@H]1(C(=O)NCC2OCCC2)CN(C[C@H](C1)CN1CCCC1)CC(C)C
• Canonical SMILES: CC(CN1C[C@@H](CN2CCCC2)C[C@H](C1)C(=O)NCC1CCCO1)C
• InChI: InChI=1S/C20H37N3O2/c1-16(2)12-23-14-17(13-22-7-3-4-8-22)10-18(15-23)20(24)21-11-19-6-5-9-25-19/h16-19H,3-15H2,1-2H3,(H,21,24)/t17-,18-,19?/m1/s1
• InChIKey: PTGGAOVRDVLEBN-PWCSWUJKSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5R)-1-(2-methylpropyl)-N-(oxolan-2-ylmethyl)-5-(pyrrolidin-1-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: (3R,5R)-1-(2-methylpropyl)-N-(oxolan-2-ylmethyl)-5-(pyrrolidin-1-ylmethyl)piperidine-3-carboxamide
• 别名: (3R,5R)-1-isobutyl-5-(1-pyrrolidinylmethyl)-N-(tetrahydro-2-furanylmethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 16.038805
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.3609533
• LogD (pH = 7.4): -2.002823
• Log P: 1.5832082
• 摩尔折射率: 102.5031 cm^3
• 极化性: 40.332287 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.53
• LOG S: -1.73
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 6