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

• ChemBase编号: 843392
• 分子式: C26H34N2OS
• 平均质量: 422.62596
• 单一同位素质量: 422.23918472
• SMILES: C(=O)(c1cscc1)N(C(C1CCN(CC2CC=CCC2)CC1)Cc1ccccc1)C
• Canonical SMILES: CN(C(=O)c1cscc1)C(C1CCN(CC1)CC1CCC=CC1)Cc1ccccc1
• InChI: InChI=1S/C26H34N2OS/c1-27(26(29)24-14-17-30-20-24)25(18-21-8-4-2-5-9-21)23-12-15-28(16-13-23)19-22-10-6-3-7-11-22/h2-6,8-9,14,17,20,22-23,25H,7,10-13,15-16,18-19H2,1H3
• InChIKey: DOJSIIQNOGLQIY-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-methylthiophene-3-carboxamide
• IUPAC传统名: N-{1-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]-2-phenylethyl}-N-methylthiophene-3-carboxamide
• 别名: N-{1-[1-(3-cyclohexen-1-ylmethyl)-4-piperidinyl]-2-phenylethyl}-N-methyl-3-thiophenecarboxamide

理论计算性质

JChem

• 极化性: 48.882442 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.8966678
• LogD (pH = 7.4): 2.7321103
• Log P: 5.36435
• 摩尔折射率: 128.2041 cm^3

Provided by Chembridge

• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 2
• 质子供体: 0
• Log P: 4.93
• LOG S: -4.96