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

• ChemBase编号: 371903
• 分子式: C26H34N2OS
• 平均质量: 422.62596
• 单一同位素质量: 422.23918472
• SMILES: C(=O)(N(C(C1CCN(CC2CC=CCC2)CC1)Cc1ccccc1)C)c1sccc1
• Canonical SMILES: CN(C(=O)c1cccs1)C(C1CCN(CC1)CC1CCC=CC1)Cc1ccccc1
• InChI: InChI=1S/C26H34N2OS/c1-27(26(29)25-13-8-18-30-25)24(19-21-9-4-2-5-10-21)23-14-16-28(17-15-23)20-22-11-6-3-7-12-22/h2-6,8-10,13,18,22-24H,7,11-12,14-17,19-20H2,1H3
• InChIKey: FWDQVBOCRQEFNL-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-2-carboxamide
• IUPAC传统名: N-{1-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]-2-phenylethyl}-N-methylthiophene-2-carboxamide
• 别名: N-{1-[1-(3-cyclohexen-1-ylmethyl)-4-piperidinyl]-2-phenylethyl}-N-methyl-2-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.0291073
• LogD (pH = 7.4): 2.8645496
• Log P: 5.4967895
• 摩尔折射率: 127.9882 cm^3
• 极化性: 48.888134 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

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.93
• LOG S: -5.08
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 7