2-{[(2-chlorophenyl)methyl]sulfanyl}-1-[2-(morpholin-4-ylmethyl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 718265
• 分子式: C19H27ClN2O2S
• 平均质量: 382.94788
• 单一同位素质量: 382.14817679
• SMILES: N1(C(=O)CSCc2c(Cl)cccc2)C(CN2CCOCC2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1CN1CCOCC1)CSCc1ccccc1Cl
• InChI: InChI=1S/C19H27ClN2O2S/c20-18-7-2-1-5-16(18)14-25-15-19(23)22-8-4-3-6-17(22)13-21-9-11-24-12-10-21/h1-2,5,7,17H,3-4,6,8-15H2
• InChIKey: CXCRYHXXZIKEAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(2-chlorophenyl)methyl]sulfanyl}-1-[2-(morpholin-4-ylmethyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-{[(2-chlorophenyl)methyl]sulfanyl}-1-[2-(morpholin-4-ylmethyl)piperidin-1-yl]ethanone
• 别名: 4-[(1-{[(2-chlorobenzyl)thio]acetyl}piperidin-2-yl)methyl]morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9296114
• LogD (pH = 7.4): 2.9146652
• Log P: 2.9656556
• 摩尔折射率: 105.1119 cm^3
• 极化性: 41.171513 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.92
• LOG S: -5.34
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6