(3R,5S)-N-[2-(dimethylamino)ethyl]-5-(morpholin-4-ylmethyl)-1-(naphthalen-2-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 650952
• 分子式: C26H38N4O2
• 平均质量: 438.60552
• 单一同位素质量: 438.29947648
• SMILES: [C@H]1(C(=O)NCCN(C)C)CN(C[C@H](C1)CN1CCOCC1)Cc1cc2c(cc1)cccc2
• Canonical SMILES: CN(CCNC(=O)[C@H]1CN(C[C@H](C1)CN1CCOCC1)Cc1ccc2c(c1)cccc2)C
• InChI: InChI=1S/C26H38N4O2/c1-28(2)10-9-27-26(31)25-16-22(18-29-11-13-32-14-12-29)19-30(20-25)17-21-7-8-23-5-3-4-6-24(23)15-21/h3-8,15,22,25H,9-14,16-20H2,1-2H3,(H,27,31)/t22-,25-/m1/s1
• InChIKey: FUJREFNYDIBKRH-RCZVLFRGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.970215
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.8030343
• LogD (pH = 7.4): -1.442621
• Log P: 2.0286124
• 摩尔折射率: 131.1196 cm^3
• 极化性: 52.36172 Å^3
• 极化表面积: 48.05 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: 1
• Log P: 3.13
• LOG S: -1.09
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 7