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

• ChemBase编号: 382128
• 分子式: C26H37N3O2
• 平均质量: 423.59088
• 单一同位素质量: 423.28857744
• SMILES: [C@H]1(C(=O)NCCCC)CN(C[C@H](C1)CN1CCOCC1)Cc1cc2c(cc1)cccc2
• Canonical SMILES: CCCCNC(=O)[C@H]1CN(C[C@H](C1)CN1CCOCC1)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C26H37N3O2/c1-2-3-10-27-26(30)25-16-22(18-28-11-13-31-14-12-28)19-29(20-25)17-21-8-9-23-6-4-5-7-24(23)15-21/h4-9,15,22,25H,2-3,10-14,16-20H2,1H3,(H,27,30)/t22-,25-/m1/s1
• InChIKey: VGYLLINGWFFFBR-RCZVLFRGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.028664
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.60963726
• LogD (pH = 7.4): 1.0022806
• Log P: 3.3338668
• 摩尔折射率: 126.9741 cm^3
• 极化性: 50.84059 Å^3
• 极化表面积: 44.81 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: 4
• 质子供体: 1
• Log P: 4.07
• LOG S: -2.89
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 6