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

• ChemBase编号: 653172
• 分子式: C24H37N3O2
• 平均质量: 399.56948
• 单一同位素质量: 399.28857744
• SMILES: [C@H]1(C(=O)NCC2OCCC2)CN(C[C@H](C1)CN1CCCC1)CCc1ccccc1
• Canonical SMILES: O=C([C@H]1CN(CCc2ccccc2)C[C@H](C1)CN1CCCC1)NCC1CCCO1
• InChI: InChI=1S/C24H37N3O2/c28-24(25-16-23-9-6-14-29-23)22-15-21(17-26-11-4-5-12-26)18-27(19-22)13-10-20-7-2-1-3-8-20/h1-3,7-8,21-23H,4-6,9-19H2,(H,25,28)/t21-,22-,23?/m1/s1
• InChIKey: NNKNPPJVZBFWQP-WELAQSEPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.930758
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.4843225
• LogD (pH = 7.4): -0.9240776
• Log P: 2.3520393
• 摩尔折射率: 118.1265 cm^3
• 极化性: 46.173702 Å^3
• 极化表面积: 44.81 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: 4
• 质子供体: 1
• Log P: 3.04
• LOG S: -2.89
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 8