N-ethyl-N-(2-methylprop-2-en-1-yl)-1-[1-(2-phenylethyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 599309
• 分子式: C25H39N3O
• 平均质量: 397.59666
• 单一同位素质量: 397.30931288
• SMILES: C(=O)(C1CN(C2CCN(CC2)CCc2ccccc2)CCC1)N(CC(=C)C)CC
• Canonical SMILES: CCN(C(=O)C1CCCN(C1)C1CCN(CC1)CCc1ccccc1)CC(=C)C
• InChI: InChI=1S/C25H39N3O/c1-4-27(19-21(2)3)25(29)23-11-8-15-28(20-23)24-13-17-26(18-14-24)16-12-22-9-6-5-7-10-22/h5-7,9-10,23-24H,2,4,8,11-20H2,1,3H3
• InChIKey: LGGARGCTXAVARW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-(2-methylprop-2-en-1-yl)-1-[1-(2-phenylethyl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N-ethyl-N-(2-methylprop-2-en-1-yl)-1-[1-(2-phenylethyl)piperidin-4-yl]piperidine-3-carboxamide
• 别名: N-ethyl-N-(2-methyl-2-propen-1-yl)-1'-(2-phenylethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.0060146
• LogD (pH = 7.4): 0.38422558
• Log P: 3.4309566
• 摩尔折射率: 122.8436 cm^3
• 极化性: 47.84537 Å^3
• 极化表面积: 26.79 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: 3
• 质子供体: 0
• Log P: 3.96
• LOG S: -2.94
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 7