N-methyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)-2-(thiophen-3-yl)acetamide

• ChemBase编号: 603502
• 分子式: C22H30N2OS
• 平均质量: 370.5514
• 单一同位素质量: 370.20788459
• SMILES: C(=O)(N(CC1CN(CCc2c(C)cccc2)CCC1)C)Cc1cscc1
• Canonical SMILES: CN(C(=O)Cc1ccsc1)CC1CCCN(C1)CCc1ccccc1C
• InChI: InChI=1S/C22H30N2OS/c1-18-6-3-4-8-21(18)9-12-24-11-5-7-20(16-24)15-23(2)22(25)14-19-10-13-26-17-19/h3-4,6,8,10,13,17,20H,5,7,9,11-12,14-16H2,1-2H3
• InChIKey: KDNHJTJRYMUTMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)-2-(thiophen-3-yl)acetamide
• IUPAC传统名: N-methyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)-2-(thiophen-3-yl)acetamide
• 别名: N-methyl-N-({1-[2-(2-methylphenyl)ethyl]-3-piperidinyl}methyl)-2-(3-thienyl)acetamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.7423261
• LogD (pH = 7.4): 2.1307566
• Log P: 4.0873647
• 摩尔折射率: 110.6661 cm^3
• 极化性: 42.527256 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: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.67
• LOG S: -4.29
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 7