3-{1-[(3-chlorophenyl)methyl]piperidin-4-yl}-1-(4-ethylpiperazin-1-yl)propan-1-one

• ChemBase编号: 562193
• 分子式: C21H32ClN3O
• 平均质量: 377.95128
• 单一同位素质量: 377.22339034
• SMILES: N1(C(=O)CCC2CCN(Cc3cc(Cl)ccc3)CC2)CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)C(=O)CCC1CCN(CC1)Cc1cccc(c1)Cl
• InChI: InChI=1S/C21H32ClN3O/c1-2-23-12-14-25(15-13-23)21(26)7-6-18-8-10-24(11-9-18)17-19-4-3-5-20(22)16-19/h3-5,16,18H,2,6-15,17H2,1H3
• InChIKey: VNFOYAJCYFTODW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(3-chlorophenyl)methyl]piperidin-4-yl}-1-(4-ethylpiperazin-1-yl)propan-1-one
• IUPAC传统名: 3-{1-[(3-chlorophenyl)methyl]piperidin-4-yl}-1-(4-ethylpiperazin-1-yl)propan-1-one
• 别名: 1-{3-[1-(3-chlorobenzyl)-4-piperidinyl]propanoyl}-4-ethylpiperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.5739517
• LogD (pH = 7.4): 1.7478472
• Log P: 3.0693052
• 摩尔折射率: 109.3778 cm^3
• 极化性: 42.614647 Å^3
• 极化表面积: 26.79 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: 3.98
• LOG S: -2.14
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 5