N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)thian-4-amine

• ChemBase编号: 768354
• 分子式: C24H38N2OS
• 平均质量: 402.63632
• 单一同位素质量: 402.27048485
• SMILES: N(CC1OCCC1)(CC1CCN(Cc2c(C)cccc2)CC1)C1CCSCC1
• Canonical SMILES: Cc1ccccc1CN1CCC(CC1)CN(C1CCSCC1)CC1CCCO1
• InChI: InChI=1S/C24H38N2OS/c1-20-5-2-3-6-22(20)18-25-12-8-21(9-13-25)17-26(19-24-7-4-14-27-24)23-10-15-28-16-11-23/h2-3,5-6,21,23-24H,4,7-19H2,1H3
• InChIKey: MVPSKCZHLWXBNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)thian-4-amine
• IUPAC传统名: N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)thian-4-amine
• 别名: N-{[1-(2-methylbenzyl)-4-piperidinyl]methyl}-N-(tetrahydro-2-furanylmethyl)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): -2.6735413
• LogD (pH = 7.4): -0.83670145
• Log P: 4.18672
• 摩尔折射率: 122.6188 cm^3
• 极化性: 48.052418 Å^3
• 极化表面积: 15.71 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: 3
• 质子供体: 0
• Log P: 4.38
• LOG S: -3.36
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 7