(4S,6R)-4-{4-[(2-chlorophenyl)methyl]-4-(hydroxymethyl)piperidine-1-carbonyl}-6-methyl-1,3-diazinane-2-thione

• ChemBase编号: 343651
• 分子式: C19H26ClN3O2S
• 平均质量: 395.94664
• 单一同位素质量: 395.14342577
• SMILES: C1(=S)N[C@H](C(=O)N2CCC(Cc3c(Cl)cccc3)(CC2)CO)C[C@H](N1)C
• Canonical SMILES: OCC1(CCN(CC1)C(=O)[C@@H]1C[C@@H](C)NC(=S)N1)Cc1ccccc1Cl
• InChI: InChI=1S/C19H26ClN3O2S/c1-13-10-16(22-18(26)21-13)17(25)23-8-6-19(12-24,7-9-23)11-14-4-2-3-5-15(14)20/h2-5,13,16,24H,6-12H2,1H3,(H2,21,22,26)/t13-,16+/m1/s1
• InChIKey: SLFYVVMPKTXWSY-CJNGLKHVSA-N

名称和登记号

名称

• IUPAC标准名: (4S,6R)-4-{4-[(2-chlorophenyl)methyl]-4-(hydroxymethyl)piperidine-1-carbonyl}-6-methyl-1,3-diazinane-2-thione
• IUPAC传统名: (4S,6R)-4-{4-[(2-chlorophenyl)methyl]-4-(hydroxymethyl)piperidine-1-carbonyl}-6-methyl-1,3-diazinane-2-thione
• 别名: (4S*,6R*)-4-{[4-(2-chlorobenzyl)-4-(hydroxymethyl)-1-piperidinyl]carbonyl}-6-methyltetrahydro-2(1H)-pyrimidinethione

理论计算性质

JChem

• Acid pKa: 13.987761
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 1.9478253
• LogD (pH = 7.4): 1.9478252
• Log P: 1.9478253
• 摩尔折射率: 108.1288 cm^3
• 极化性: 42.140446 Å^3
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 3
• Log P: 1.95
• LOG S: -3.96
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 4