1-methyl-4-{1-[(2Z)-5-methyl-2-phenylhex-2-en-1-yl]pyrrolidin-3-yl}piperazine

• ChemBase编号: 522138
• 分子式: C22H35N3
• 平均质量: 341.5334
• 单一同位素质量: 341.28309814
• SMILES: N1(C2CN(C/C(=C\CC(C)C)/c3ccccc3)CC2)CCN(CC1)C
• Canonical SMILES: CC(C/C=C(/c1ccccc1)\CN1CCC(C1)N1CCN(CC1)C)C
• InChI: InChI=1S/C22H35N3/c1-19(2)9-10-21(20-7-5-4-6-8-20)17-24-12-11-22(18-24)25-15-13-23(3)14-16-25/h4-8,10,19,22H,9,11-18H2,1-3H3/b21-10+
• InChIKey: DILTXDVQQGZZAP-UFFVCSGVSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-{1-[(2Z)-5-methyl-2-phenylhex-2-en-1-yl]pyrrolidin-3-yl}piperazine
• IUPAC传统名: 1-methyl-4-{1-[(2Z)-5-methyl-2-phenylhex-2-en-1-yl]pyrrolidin-3-yl}piperazine
• 别名: 1-methyl-4-{1-[(2Z)-5-methyl-2-phenylhex-2-en-1-yl]pyrrolidin-3-yl}piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.5071464
• LogD (pH = 7.4): 1.6719033
• Log P: 3.8140752
• 摩尔折射率: 109.5877 cm^3
• 极化性: 42.842503 Å^3
• 极化表面积: 9.72 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: 3
• 质子供体: 0
• Log P: 3.01
• LOG S: -3.25
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 6