N-[2-(dimethylamino)ethyl]-3-[1-(2,6-dimethylhept-5-en-1-yl)piperidin-4-yl]propanamide

• ChemBase编号: 444137
• 分子式: C21H41N3O
• 平均质量: 351.56974
• 单一同位素质量: 351.32496295
• SMILES: N1(CC(CCC=C(C)C)C)CCC(CCC(=O)NCCN(C)C)CC1
• Canonical SMILES: CC(CN1CCC(CC1)CCC(=O)NCCN(C)C)CCC=C(C)C
• InChI: InChI=1S/C21H41N3O/c1-18(2)7-6-8-19(3)17-24-14-11-20(12-15-24)9-10-21(25)22-13-16-23(4)5/h7,19-20H,6,8-17H2,1-5H3,(H,22,25)
• InChIKey: JOBUFUWLUXGWFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-3-[1-(2,6-dimethylhept-5-en-1-yl)piperidin-4-yl]propanamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-3-[1-(2,6-dimethylhept-5-en-1-yl)piperidin-4-yl]propanamide
• 别名: N-[2-(dimethylamino)ethyl]-3-[1-(2,6-dimethyl-5-hepten-1-yl)-4-piperidinyl]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): -3.13538
• LogD (pH = 7.4): -0.7599593
• Log P: 3.2358456
• 摩尔折射率: 109.8309 cm^3
• 极化性: 42.726765 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.26
• LOG S: -3.1
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 10