1-[(3-{[1-(2,2-dimethyloxane-4-carbonyl)piperidin-4-yl]oxy}phenyl)methyl]-4-(pyridin-3-ylmethyl)piperazine

• ChemBase编号: 661128
• 分子式: C30H42N4O3
• 平均质量: 506.67948
• 单一同位素质量: 506.32569122
• SMILES: C(=O)(N1CCC(Oc2cc(CN3CCN(Cc4cnccc4)CC3)ccc2)CC1)C1CC(OCC1)(C)C
• Canonical SMILES: O=C(C1CCOC(C1)(C)C)N1CCC(CC1)Oc1cccc(c1)CN1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C30H42N4O3/c1-30(2)20-26(10-18-36-30)29(35)34-12-8-27(9-13-34)37-28-7-3-5-24(19-28)22-32-14-16-33(17-15-32)23-25-6-4-11-31-21-25/h3-7,11,19,21,26-27H,8-10,12-18,20,22-23H2,1-2H3
• InChIKey: XKJVRGSRZVISOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-{[1-(2,2-dimethyloxane-4-carbonyl)piperidin-4-yl]oxy}phenyl)methyl]-4-(pyridin-3-ylmethyl)piperazine
• IUPAC传统名: 1-[(3-{[1-(2,2-dimethyloxane-4-carbonyl)piperidin-4-yl]oxy}phenyl)methyl]-4-(pyridin-3-ylmethyl)piperazine
• 别名: 1-[3-({1-[(2,2-dimethyltetrahydro-2H-pyran-4-yl)carbonyl]-4-piperidinyl}oxy)benzyl]-4-(3-pyridinylmethyl)piperazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.1887621
• LogD (pH = 7.4): 1.9256172
• Log P: 2.4827495
• 摩尔折射率: 147.0997 cm^3
• 极化性: 57.45406 Å^3
• 极化表面积: 58.14 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: 6
• 质子供体: 0
• Log P: 1.92
• LOG S: -2.71
• 极化表面积: 58.14 Å^2
• 可自由旋转的化学键: 7