N-{3-[3-(hydroxymethyl)-3-(prop-2-en-1-yl)piperidin-1-yl]-3-oxopropyl}-N-methylmethanesulfonamide

• ChemBase编号: 498922
• 分子式: C14H26N2O4S
• 平均质量: 318.43224
• 单一同位素质量: 318.16132832
• SMILES: S(=O)(=O)(N(CCC(=O)N1CC(CC=C)(CO)CCC1)C)C
• Canonical SMILES: C=CCC1(CO)CCCN(C1)C(=O)CCN(S(=O)(=O)C)C
• InChI: InChI=1S/C14H26N2O4S/c1-4-7-14(12-17)8-5-9-16(11-14)13(18)6-10-15(2)21(3,19)20/h4,17H,1,5-12H2,2-3H3
• InChIKey: AIOSQHJBOVCQCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[3-(hydroxymethyl)-3-(prop-2-en-1-yl)piperidin-1-yl]-3-oxopropyl}-N-methylmethanesulfonamide
• IUPAC传统名: N-{3-[3-(hydroxymethyl)-3-(prop-2-en-1-yl)piperidin-1-yl]-3-oxopropyl}-N-methylmethanesulfonamide
• 别名: N-{3-[3-allyl-3-(hydroxymethyl)-1-piperidinyl]-3-oxopropyl}-N-methylmethanesulfonamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 15.060691
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8347742
• LogD (pH = 7.4): -0.83477384
• Log P: -0.83477384
• 摩尔折射率: 82.2924 cm^3
• 极化性: 32.73838 Å^3
• 极化表面积: 77.92 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: 4
• 质子供体: 1
• Log P: 0.66
• LOG S: -2.09
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 6