N-{1-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]-2-phenylethyl}-N-cyclopropylfuran-2-carboxamide

• ChemBase编号: 318547
• 分子式: C28H36N2O2
• 平均质量: 432.59764
• 单一同位素质量: 432.2776784
• SMILES: N(C(=O)c1occc1)(C(C1CCN(CC2CC=CCC2)CC1)Cc1ccccc1)C1CC1
• Canonical SMILES: O=C(N(C(C1CCN(CC1)CC1CCC=CC1)Cc1ccccc1)C1CC1)c1ccco1
• InChI: InChI=1S/C28H36N2O2/c31-28(27-12-7-19-32-27)30(25-13-14-25)26(20-22-8-3-1-4-9-22)24-15-17-29(18-16-24)21-23-10-5-2-6-11-23/h1-5,7-9,12,19,23-26H,6,10-11,13-18,20-21H2
• InChIKey: TZRMJKPHAXTSKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]-2-phenylethyl}-N-cyclopropylfuran-2-carboxamide
• IUPAC传统名: N-{1-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]-2-phenylethyl}-N-cyclopropylfuran-2-carboxamide
• 别名: N-{1-[1-(3-cyclohexen-1-ylmethyl)-4-piperidinyl]-2-phenylethyl}-N-cyclopropyl-2-furamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.6420373
• LogD (pH = 7.4): 2.4774797
• Log P: 5.1097193
• 摩尔折射率: 130.7004 cm^3
• 极化性: 50.04517 Å^3
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.68
• LOG S: -4.45
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 8