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

• ChemBase编号: 760715
• 分子式: C26H38N4O
• 平均质量: 422.60612
• 单一同位素质量: 422.30456186
• SMILES: [C@H]1(C(=O)NCCN(C)C)CN(C[C@H](C1)CN1CCCC1)Cc1cc2c(cc1)cccc2
• Canonical SMILES: CN(CCNC(=O)[C@H]1CN(C[C@H](C1)CN1CCCC1)Cc1ccc2c(c1)cccc2)C
• InChI: InChI=1S/C26H38N4O/c1-28(2)14-11-27-26(31)25-16-22(18-29-12-5-6-13-29)19-30(20-25)17-21-9-10-23-7-3-4-8-24(23)15-21/h3-4,7-10,15,22,25H,5-6,11-14,16-20H2,1-2H3,(H,27,31)/t22-,25-/m1/s1
• InChIKey: IGKUUPBDHRZIQZ-RCZVLFRGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.070396
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -6.0116563
• LogD (pH = 7.4): -1.6576129
• Log P: 2.6529105
• 摩尔折射率: 129.5861 cm^3
• 极化性: 51.707462 Å^3
• 极化表面积: 38.82 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: 3.78
• LOG S: -1.78
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 7