2-{4-[3-(hydroxymethyl)-3-(prop-2-en-1-yl)piperidine-1-carbonyl]piperidin-1-yl}acetamide

• ChemBase编号: 499406
• 分子式: C17H29N3O3
• 平均质量: 323.43046
• 单一同位素质量: 323.2208918
• SMILES: N1(C(=O)C2CCN(CC(=O)N)CC2)CC(CC=C)(CO)CCC1
• Canonical SMILES: C=CCC1(CO)CCCN(C1)C(=O)C1CCN(CC1)CC(=O)N
• InChI: InChI=1S/C17H29N3O3/c1-2-6-17(13-21)7-3-8-20(12-17)16(23)14-4-9-19(10-5-14)11-15(18)22/h2,14,21H,1,3-13H2,(H2,18,22)
• InChIKey: DQMCNAGBLXCBQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[3-(hydroxymethyl)-3-(prop-2-en-1-yl)piperidine-1-carbonyl]piperidin-1-yl}acetamide
• IUPAC传统名: 2-{4-[3-(hydroxymethyl)-3-(prop-2-en-1-yl)piperidine-1-carbonyl]piperidin-1-yl}acetamide
• 别名: 2-(4-{[3-allyl-3-(hydroxymethyl)-1-piperidinyl]carbonyl}-1-piperidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.011018
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.258321
• LogD (pH = 7.4): -0.7517735
• Log P: -0.5275517
• 摩尔折射率: 89.9249 cm^3
• 极化性: 34.918293 Å^3
• 极化表面积: 86.87 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: 2
• Log P: 0.03
• LOG S: -2.89
• 极化表面积: 86.87 Å^2
• 可自由旋转的化学键: 6