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

• ChemBase编号: 549395
• 分子式: C24H33N3O3
• 平均质量: 411.53712
• 单一同位素质量: 411.25219193
• SMILES: [C@H]1(C(=O)NCCO)CN(C[C@H](C1)CN1CCOCC1)Cc1cc2c(cc1)cccc2
• Canonical SMILES: OCCNC(=O)[C@@H]1C[C@H](CN2CCOCC2)CN(C1)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C24H33N3O3/c28-10-7-25-24(29)23-14-20(16-26-8-11-30-12-9-26)17-27(18-23)15-19-5-6-21-3-1-2-4-22(21)13-19/h1-6,13,20,23,28H,7-12,14-18H2,(H,25,29)/t20-,23-/m1/s1
• InChIKey: AYAHZNGZXUNHBM-NFBKMPQASA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-N-(2-hydroxyethyl)-5-(morpholin-4-ylmethyl)-1-(naphthalen-2-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: (3R,5S)-N-(2-hydroxyethyl)-5-(morpholin-4-ylmethyl)-1-(naphthalen-2-ylmethyl)piperidine-3-carboxamide
• 别名: (3R,5S)-N-(2-hydroxyethyl)-5-(4-morpholinylmethyl)-1-(2-naphthylmethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.372304
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.6236382
• LogD (pH = 7.4): -1.0117201
• Log P: 1.319866
• 摩尔折射率: 119.3928 cm^3
• 极化性: 47.7398 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.16
• LOG S: -1.51
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 7