3-[1-(2,6-dimethylhept-5-en-1-yl)piperidin-4-yl]-1-(pyrrolidin-1-yl)propan-1-one

• ChemBase编号: 766096
• 分子式: C21H38N2O
• 平均质量: 334.53922
• 单一同位素质量: 334.29841385
• SMILES: N1(C(=O)CCC2CCN(CC(CCC=C(C)C)C)CC2)CCCC1
• Canonical SMILES: CC(CN1CCC(CC1)CCC(=O)N1CCCC1)CCC=C(C)C
• InChI: InChI=1S/C21H38N2O/c1-18(2)7-6-8-19(3)17-22-15-11-20(12-16-22)9-10-21(24)23-13-4-5-14-23/h7,19-20H,4-6,8-17H2,1-3H3
• InChIKey: KQVJFCWZXVQXBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2,6-dimethylhept-5-en-1-yl)piperidin-4-yl]-1-(pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 3-[1-(2,6-dimethylhept-5-en-1-yl)piperidin-4-yl]-1-(pyrrolidin-1-yl)propan-1-one
• 别名: 1-(2,6-dimethyl-5-hepten-1-yl)-4-[3-oxo-3-(1-pyrrolidinyl)propyl]piperidine

理论计算性质

JChem

• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.3635979
• LogD (pH = 7.4): 0.9905249
• Log P: 3.8466747
• 摩尔折射率: 104.2495 cm^3
• 极化性: 40.467476 Å^3
• 极化表面积: 23.55 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 8
• 质子受体: 2
• 质子供体: 0
• Log P: 4.12
• LOG S: -4.11
• 极化表面积: 23.55 Å^2