[3-(cyclopropylmethyl)-1-(4-methyl-1,3-thiazole-5-carbonyl)piperidin-3-yl]methanol

• ChemBase编号: 660321
• 分子式: C15H22N2O2S
• 平均质量: 294.41238
• 单一同位素质量: 294.14019895
• SMILES: c1(C(=O)N2CC(CC3CC3)(CO)CCC2)c(ncs1)C
• Canonical SMILES: OCC1(CCCN(C1)C(=O)c1scnc1C)CC1CC1
• InChI: InChI=1S/C15H22N2O2S/c1-11-13(20-10-16-11)14(19)17-6-2-5-15(8-17,9-18)7-12-3-4-12/h10,12,18H,2-9H2,1H3
• InChIKey: WMHGFTYCIGVGBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(cyclopropylmethyl)-1-(4-methyl-1,3-thiazole-5-carbonyl)piperidin-3-yl]methanol
• IUPAC传统名: [3-(cyclopropylmethyl)-1-(4-methyl-1,3-thiazole-5-carbonyl)piperidin-3-yl]methanol
• 别名: {3-(cyclopropylmethyl)-1-[(4-methyl-1,3-thiazol-5-yl)carbonyl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.0699625
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2188257
• LogD (pH = 7.4): 1.2188396
• Log P: 1.2188398
• 摩尔折射率: 79.2486 cm^3
• 极化性: 30.328812 Å^3
• 极化表面积: 53.43 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: 3
• 质子供体: 1
• Log P: 0.34
• LOG S: -2.95
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 4