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

• ChemBase编号: 719945
• 分子式: C22H36N2O2S
• 平均质量: 392.59844
• 单一同位素质量: 392.2497494
• SMILES: N1(Cc2c(OC)cccc2)CCC(CN(C2CCSCC2)CCOC)CC1
• Canonical SMILES: COCCN(C1CCSCC1)CC1CCN(CC1)Cc1ccccc1OC
• InChI: InChI=1S/C22H36N2O2S/c1-25-14-13-24(21-9-15-27-16-10-21)17-19-7-11-23(12-8-19)18-20-5-3-4-6-22(20)26-2/h3-6,19,21H,7-18H2,1-2H3
• InChIKey: CCRPTZMKJFDKQS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.4197268
• LogD (pH = 7.4): -1.1350894
• Log P: 3.050063
• 摩尔折射率: 116.8296 cm^3
• 极化性: 45.82901 Å^3
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.29
• LOG S: -2.0
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 7