3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]-1-(4-phenylpiperazin-1-yl)propan-1-one

• ChemBase编号: 549250
• 分子式: C27H35N3O3
• 平均质量: 449.5851
• 单一同位素质量: 449.267842
• SMILES: N1(C(=O)CCC2CCN(Cc3cc4c(OCCO4)cc3)CC2)CCN(CC1)c1ccccc1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccccc1)CCC1CCN(CC1)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C27H35N3O3/c31-27(30-16-14-29(15-17-30)24-4-2-1-3-5-24)9-7-22-10-12-28(13-11-22)21-23-6-8-25-26(20-23)33-19-18-32-25/h1-6,8,20,22H,7,9-19,21H2
• InChIKey: CKFKZTANLUXCJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]-1-(4-phenylpiperazin-1-yl)propan-1-one
• IUPAC传统名: 3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]-1-(4-phenylpiperazin-1-yl)propan-1-one
• 别名: 1-{3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-piperidinyl]propanoyl}-4-phenylpiperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.5786051
• LogD (pH = 7.4): 2.3202076
• Log P: 3.5127053
• 摩尔折射率: 131.2803 cm^3
• 极化性: 50.58663 Å^3
• 极化表面积: 45.25 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: 4
• 质子供体: 0
• Log P: 3.04
• LOG S: -4.11
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 6