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

• ChemBase编号: 751826
• 分子式: C23H35FN2OS
• 平均质量: 406.6002032
• 单一同位素质量: 406.24541297
• SMILES: N(CC1OCCC1)(CC1CCN(Cc2c(F)cccc2)CC1)C1CCSCC1
• Canonical SMILES: Fc1ccccc1CN1CCC(CC1)CN(C1CCSCC1)CC1CCCO1
• InChI: InChI=1S/C23H35FN2OS/c24-23-6-2-1-4-20(23)17-25-11-7-19(8-12-25)16-26(18-22-5-3-13-27-22)21-9-14-28-15-10-21/h1-2,4,6,19,21-22H,3,5,7-18H2
• InChIKey: VSCAOLJTNIQNEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)thian-4-amine
• IUPAC传统名: N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)thian-4-amine
• 别名: N-{[1-(2-fluorobenzyl)-4-piperidinyl]methyl}-N-(tetrahydro-2-furanylmethyl)tetrahydro-2H-thiopyran-4-amine

理论计算性质

JChem

• Log P: 3.8160007
• 摩尔折射率: 117.794 cm^3
• 极化性: 45.90204 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
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.382325
• LogD (pH = 7.4): -0.096347734

Provided by Chembridge

• Log P: 4.08
• LOG S: -3.28
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 0