(3R,5R)-1-(naphthalen-2-ylmethyl)-N-(oxolan-2-ylmethyl)-5-(pyrrolidin-1-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 855476
• 分子式: C27H37N3O2
• 平均质量: 435.60158
• 单一同位素质量: 435.28857744
• SMILES: [C@H]1(C(=O)NCC2OCCC2)CN(C[C@H](C1)CN1CCCC1)Cc1cc2c(cc1)cccc2
• Canonical SMILES: O=C([C@H]1CN(C[C@H](C1)CN1CCCC1)Cc1ccc2c(c1)cccc2)NCC1CCCO1
• InChI: InChI=1S/C27H37N3O2/c31-27(28-16-26-8-5-13-32-26)25-15-22(18-29-11-3-4-12-29)19-30(20-25)17-21-9-10-23-6-1-2-7-24(23)14-21/h1-2,6-7,9-10,14,22,25-26H,3-5,8,11-13,15-20H2,(H,28,31)/t22-,25-,26?/m1/s1
• InChIKey: GWSYBRHRONCOCK-NQXVELOOSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5R)-1-(naphthalen-2-ylmethyl)-N-(oxolan-2-ylmethyl)-5-(pyrrolidin-1-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: (3R,5R)-1-(naphthalen-2-ylmethyl)-N-(oxolan-2-ylmethyl)-5-(pyrrolidin-1-ylmethyl)piperidine-3-carboxamide
• 别名: (3R,5R)-1-(2-naphthylmethyl)-5-(1-pyrrolidinylmethyl)-N-(tetrahydro-2-furanylmethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.877512
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.7235692
• LogD (pH = 7.4): -0.11802069
• Log P: 3.0528548
• 摩尔折射率: 129.8217 cm^3
• 极化性: 51.94807 Å^3
• 极化表面积: 44.81 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: 4
• 质子供体: 1
• Log P: 3.99
• LOG S: -3.23
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 7