N,N-diethyl-1-[1-(naphthalen-2-ylmethyl)-7-oxoazepan-4-yl]piperidine-3-carboxamide

• ChemBase编号: 337981
• 分子式: C27H37N3O2
• 平均质量: 435.60158
• 单一同位素质量: 435.28857744
• SMILES: N1(C(=O)CCC(N2CC(C(=O)N(CC)CC)CCC2)CC1)Cc1cc2c(cc1)cccc2
• Canonical SMILES: CCN(C(=O)C1CCCN(C1)C1CCN(C(=O)CC1)Cc1ccc2c(c1)cccc2)CC
• InChI: InChI=1S/C27H37N3O2/c1-3-28(4-2)27(32)24-10-7-16-29(20-24)25-13-14-26(31)30(17-15-25)19-21-11-12-22-8-5-6-9-23(22)18-21/h5-6,8-9,11-12,18,24-25H,3-4,7,10,13-17,19-20H2,1-2H3
• InChIKey: WAUKMIDDXCQJPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-1-[1-(naphthalen-2-ylmethyl)-7-oxoazepan-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N,N-diethyl-1-[1-(naphthalen-2-ylmethyl)-7-oxoazepan-4-yl]piperidine-3-carboxamide
• 别名: N,N-diethyl-1-[1-(2-naphthylmethyl)-7-oxo-4-azepanyl]-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.3638596
• LogD (pH = 7.4): 0.669021
• Log P: 3.0794315
• 摩尔折射率: 130.1128 cm^3
• 极化性: 51.657528 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.34
• LOG S: -3.15
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4