(3R,5S)-1-benzyl-5-(morpholin-4-ylmethyl)-N-(oxolan-2-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 459612
• 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)CN1CCOCC1)Cc1ccccc1
• Canonical SMILES: O=C([C@@H]1C[C@@H](CN(C1)Cc1ccccc1)CN1CCOCC1)NCC1CCCO1
• InChI: InChI=1S/C23H35N3O3/c27-23(24-14-22-7-4-10-29-22)21-13-20(16-25-8-11-28-12-9-25)17-26(18-21)15-19-5-2-1-3-6-19/h1-3,5-6,20-22H,4,7-18H2,(H,24,27)/t20-,21-,22?/m1/s1
• InChIKey: WXEQPHSDHGCLRX-JAZPPYFYSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-1-benzyl-5-(morpholin-4-ylmethyl)-N-(oxolan-2-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: (3R,5S)-1-benzyl-5-(morpholin-4-ylmethyl)-N-(oxolan-2-ylmethyl)piperidine-3-carboxamide
• 别名: (3R,5S)-1-benzyl-5-(4-morpholinylmethyl)-N-(tetrahydro-2-furanylmethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.806084
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4635012
• LogD (pH = 7.4): -0.7294531
• Log P: 1.4390802
• 摩尔折射率: 114.905 cm^3
• 极化性: 45.091946 Å^3
• 极化表面积: 54.04 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: 5
• 质子供体: 1
• Log P: 2.16
• LOG S: -1.35
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 7