3-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]-N-[2-(dimethylamino)ethyl]propanamide

• ChemBase编号: 581226
• 分子式: C19H35N3O
• 平均质量: 321.5007
• 单一同位素质量: 321.27801276
• SMILES: N1(CC2CC=CCC2)CCC(CCC(=O)NCCN(C)C)CC1
• Canonical SMILES: CN(CCNC(=O)CCC1CCN(CC1)CC1CCC=CC1)C
• InChI: InChI=1S/C19H35N3O/c1-21(2)15-12-20-19(23)9-8-17-10-13-22(14-11-17)16-18-6-4-3-5-7-18/h3-4,17-18H,5-16H2,1-2H3,(H,20,23)
• InChIKey: AZLUHYBQIOSZFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]-N-[2-(dimethylamino)ethyl]propanamide
• IUPAC传统名: 3-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]-N-[2-(dimethylamino)ethyl]propanamide
• 别名: 3-[1-(3-cyclohexen-1-ylmethyl)-4-piperidinyl]-N-[2-(dimethylamino)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 16.077353
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -4.294124
• LogD (pH = 7.4): -2.0684228
• Log P: 2.08419
• 摩尔折射率: 99.1457 cm^3
• 极化性: 38.30042 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.77
• LOG S: -2.1
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 7