N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-N-(2-methylpropyl)thian-4-amine

• ChemBase编号: 545581
• 分子式: C23H38N2OS
• 平均质量: 390.62562
• 单一同位素质量: 390.27048485
• SMILES: N(CC1CCN(Cc2c(OC)cccc2)CC1)(CC(C)C)C1CCSCC1
• Canonical SMILES: COc1ccccc1CN1CCC(CC1)CN(C1CCSCC1)CC(C)C
• InChI: InChI=1S/C23H38N2OS/c1-19(2)16-25(22-10-14-27-15-11-22)17-20-8-12-24(13-9-20)18-21-6-4-5-7-23(21)26-3/h4-7,19-20,22H,8-18H2,1-3H3
• InChIKey: CODABNIDYTXPHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-N-(2-methylpropyl)thian-4-amine
• IUPAC传统名: N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-N-(2-methylpropyl)thian-4-amine
• 别名: N-isobutyl-N-{[1-(2-methoxybenzyl)-4-piperidinyl]methyl}tetrahydro-2H-thiopyran-4-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.1423519
• LogD (pH = 7.4): -0.33237606
• Log P: 4.3413415
• 摩尔折射率: 119.5303 cm^3
• 极化性: 47.006355 Å^3
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.54
• LOG S: -3.33
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 6