4-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidine-1-carbonyl]-1λ6-thiane-1,1-dione

• ChemBase编号: 360902
• 分子式: C16H27NO4S
• 平均质量: 329.45488
• 单一同位素质量: 329.16607935
• SMILES: S1(=O)(=O)CCC(C(=O)N2CC(CC3CC3)(CO)CCC2)CC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)C1CCS(=O)(=O)CC1)CC1CC1
• InChI: InChI=1S/C16H27NO4S/c18-12-16(10-13-2-3-13)6-1-7-17(11-16)15(19)14-4-8-22(20,21)9-5-14/h13-14,18H,1-12H2
• InChIKey: OPBIBCPHSKZTTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidine-1-carbonyl]-1λ^6-thiane-1,1-dione
• IUPAC传统名: 4-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidine-1-carbonyl]-1λ^6-thiane-1,1-dione
• 别名: {3-(cyclopropylmethyl)-1-[(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)carbonyl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.069979
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.2580763
• LogD (pH = 7.4): -0.25807402
• Log P: -0.25807396
• 摩尔折射率: 85.0993 cm^3
• 极化性: 34.064186 Å^3
• 极化表面积: 74.68 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: 4
• 质子供体: 1
• Log P: 0.18
• LOG S: -1.76
• 极化表面积: 74.68 Å^2
• 可自由旋转的化学键: 4