(3R,5S)-N-butyl-1-[(4-hydroxyphenyl)methyl]-5-(morpholin-4-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 368105
• 分子式: C22H35N3O3
• 平均质量: 389.5316
• 单一同位素质量: 389.267842
• SMILES: [C@H]1(C(=O)NCCCC)CN(C[C@H](C1)CN1CCOCC1)Cc1ccc(cc1)O
• Canonical SMILES: CCCCNC(=O)[C@H]1CN(C[C@H](C1)CN1CCOCC1)Cc1ccc(cc1)O
• InChI: InChI=1S/C22H35N3O3/c1-2-3-8-23-22(27)20-13-19(15-24-9-11-28-12-10-24)16-25(17-20)14-18-4-6-21(26)7-5-18/h4-7,19-20,26H,2-3,8-17H2,1H3,(H,23,27)/t19-,20-/m1/s1
• InChIKey: RLISOTOTJVZZFT-WOJBJXKFSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-N-butyl-1-[(4-hydroxyphenyl)methyl]-5-(morpholin-4-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: (3R,5S)-N-butyl-1-[(4-hydroxyphenyl)methyl]-5-(morpholin-4-ylmethyl)piperidine-3-carboxamide
• 别名: (3R,5S)-N-butyl-1-(4-hydroxybenzyl)-5-(4-morpholinylmethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 9.709149
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.7859856
• LogD (pH = 7.4): 0.18458124
• Log P: 1.4748926
• 摩尔折射率: 112.5048 cm^3
• 极化性: 43.89003 Å^3
• 极化表面积: 65.04 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: 2.23
• LOG S: -1.57
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 6