1-[(3-{[1-(3-chlorobenzoyl)piperidin-4-yl]oxy}phenyl)methyl]-4-(pyridin-3-ylmethyl)piperazine

• ChemBase编号: 452060
• 分子式: C29H33ClN4O2
• 平均质量: 505.05092
• 单一同位素质量: 504.229204
• SMILES: C(=O)(N1CCC(Oc2cc(CN3CCN(Cc4cnccc4)CC3)ccc2)CC1)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)C(=O)N1CCC(CC1)Oc1cccc(c1)CN1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C29H33ClN4O2/c30-26-7-2-6-25(19-26)29(35)34-12-9-27(10-13-34)36-28-8-1-4-23(18-28)21-32-14-16-33(17-15-32)22-24-5-3-11-31-20-24/h1-8,11,18-20,27H,9-10,12-17,21-22H2
• InChIKey: XIWLROAGPPXJTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-{[1-(3-chlorobenzoyl)piperidin-4-yl]oxy}phenyl)methyl]-4-(pyridin-3-ylmethyl)piperazine
• IUPAC传统名: 1-[(3-{[1-(3-chlorobenzoyl)piperidin-4-yl]oxy}phenyl)methyl]-4-(pyridin-3-ylmethyl)piperazine
• 别名: 1-(3-{[1-(3-chlorobenzoyl)-4-piperidinyl]oxy}benzyl)-4-(3-pyridinylmethyl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5288259
• LogD (pH = 7.4): 3.265679
• Log P: 3.8228111
• 摩尔折射率: 144.7673 cm^3
• 极化性: 55.836956 Å^3
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.86
• LOG S: -3.97
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 7