1-[(3-chlorophenyl)methyl]-4-[(1-ethylpiperidin-3-yl)methyl]piperazine

• ChemBase编号: 852532
• 分子式: C19H30ClN3
• 平均质量: 335.9146
• 单一同位素质量: 335.21282566
• SMILES: N1(CC2CN(CCC2)CC)CCN(Cc2cc(Cl)ccc2)CC1
• Canonical SMILES: CCN1CCCC(C1)CN1CCN(CC1)Cc1cccc(c1)Cl
• InChI: InChI=1S/C19H30ClN3/c1-2-21-8-4-6-18(15-21)16-23-11-9-22(10-12-23)14-17-5-3-7-19(20)13-17/h3,5,7,13,18H,2,4,6,8-12,14-16H2,1H3
• InChIKey: ORXMEANPXGQKLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-chlorophenyl)methyl]-4-[(1-ethylpiperidin-3-yl)methyl]piperazine
• IUPAC传统名: 1-[(3-chlorophenyl)methyl]-4-[(1-ethylpiperidin-3-yl)methyl]piperazine
• 别名: 1-(3-chlorobenzyl)-4-[(1-ethyl-3-piperidinyl)methyl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.0022717
• LogD (pH = 7.4): 0.6652644
• Log P: 3.2515783
• 摩尔折射率: 100.3745 cm^3
• 极化性: 39.265896 Å^3
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.88
• LOG S: -3.1
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 5