(3R,5R)-1-[(4-hydroxyphenyl)methyl]-N-(oxolan-2-ylmethyl)-5-(pyrrolidin-1-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 373275
• 分子式: C23H35N3O3
• 平均质量: 401.5423
• 单一同位素质量: 401.267842
• SMILES: [C@H]1(C(=O)NCC2OCCC2)CN(C[C@H](C1)CN1CCCC1)Cc1ccc(cc1)O
• Canonical SMILES: O=C([C@H]1CN(C[C@H](C1)CN1CCCC1)Cc1ccc(cc1)O)NCC1CCCO1
• InChI: InChI=1S/C23H35N3O3/c27-21-7-5-18(6-8-21)14-26-16-19(15-25-9-1-2-10-25)12-20(17-26)23(28)24-13-22-4-3-11-29-22/h5-8,19-20,22,27H,1-4,9-17H2,(H,24,28)/t19-,20-,22?/m1/s1
• InChIKey: LFQONOWKCKXBRU-JLMWTWJWSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5R)-1-[(4-hydroxyphenyl)methyl]-N-(oxolan-2-ylmethyl)-5-(pyrrolidin-1-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: (3R,5R)-1-[(4-hydroxyphenyl)methyl]-N-(oxolan-2-ylmethyl)-5-(pyrrolidin-1-ylmethyl)piperidine-3-carboxamide
• 别名: (3R,5R)-1-(4-hydroxybenzyl)-5-(1-pyrrolidinylmethyl)-N-(tetrahydro-2-furanylmethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• 摩尔折射率: 115.3524 cm^3
• 极化性: 45.00305 Å^3
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 9.340344
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.6390872
• LogD (pH = 7.4): -0.9944647
• Log P: 0.9229781

Provided by Chembridge

• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 2
• Log P: 2.56
• LOG S: -2.01