N-[2-(dimethylamino)ethyl]-3-(1-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}piperidin-4-yl)propanamide

• ChemBase编号: 724494
• 分子式: C22H39N3O
• 平均质量: 361.56456
• 单一同位素质量: 361.30931288
• SMILES: N1(CC2=CC[C@@H](C(=C)C)CC2)CCC(CCC(=O)NCCN(C)C)CC1
• Canonical SMILES: CN(CCNC(=O)CCC1CCN(CC1)CC1=CC[C@H](CC1)C(=C)C)C
• InChI: InChI=1S/C22H39N3O/c1-18(2)21-8-5-20(6-9-21)17-25-14-11-19(12-15-25)7-10-22(26)23-13-16-24(3)4/h5,19,21H,1,6-17H2,2-4H3,(H,23,26)/t21-/m1/s1
• InChIKey: OVWBBGDYQJTVQY-OAQYLSRUSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-3-(1-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}piperidin-4-yl)propanamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-3-(1-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}piperidin-4-yl)propanamide
• 别名: N-[2-(dimethylamino)ethyl]-3-(1-{[(4S)-4-isopropenyl-1-cyclohexen-1-yl]methyl}-4-piperidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 16.098034
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.4906561
• LogD (pH = 7.4): -0.47861
• Log P: 2.7894468
• 摩尔折射率: 112.2778 cm^3
• 极化性: 43.59912 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.93
• LOG S: -3.15
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 8