N-(1-ethylcyclopropyl)-1-[1-(2-phenylethyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 492353
• 分子式: C24H37N3O
• 平均质量: 383.57008
• 单一同位素质量: 383.29366282
• SMILES: C(=O)(C1CN(C2CCN(CC2)CCc2ccccc2)CCC1)NC1(CC1)CC
• Canonical SMILES: CCC1(CC1)NC(=O)C1CCCN(C1)C1CCN(CC1)CCc1ccccc1
• InChI: InChI=1S/C24H37N3O/c1-2-24(13-14-24)25-23(28)21-9-6-15-27(19-21)22-11-17-26(18-12-22)16-10-20-7-4-3-5-8-20/h3-5,7-8,21-22H,2,6,9-19H2,1H3,(H,25,28)
• InChIKey: FFGCAVAKGSDHJG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.831422
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.257716
• LogD (pH = 7.4): 0.20874694
• Log P: 3.144525
• 摩尔折射率: 116.127 cm^3
• 极化性: 45.499176 Å^3
• 极化表面积: 35.58 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: 3
• 质子供体: 1
• Log P: 3.58
• LOG S: -5.05
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 7