4-(3-{[1-(pyridin-4-ylmethyl)piperidin-4-yl]oxy}benzoyl)thiomorpholine

• ChemBase编号: 621716
• 分子式: C22H27N3O2S
• 平均质量: 397.53368
• 单一同位素质量: 397.18239812
• SMILES: C(=O)(N1CCSCC1)c1cc(OC2CCN(Cc3ccncc3)CC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)OC1CCN(CC1)Cc1ccncc1)N1CCSCC1
• InChI: InChI=1S/C22H27N3O2S/c26-22(25-12-14-28-15-13-25)19-2-1-3-21(16-19)27-20-6-10-24(11-7-20)17-18-4-8-23-9-5-18/h1-5,8-9,16,20H,6-7,10-15,17H2
• InChIKey: DVPIOAGZJUXPQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-{[1-(pyridin-4-ylmethyl)piperidin-4-yl]oxy}benzoyl)thiomorpholine
• IUPAC传统名: 4-(3-{[1-(pyridin-4-ylmethyl)piperidin-4-yl]oxy}benzoyl)thiomorpholine
• 别名: 4-(3-{[1-(4-pyridinylmethyl)-4-piperidinyl]oxy}benzoyl)thiomorpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.4479119
• LogD (pH = 7.4): 1.316284
• Log P: 2.0083325
• 摩尔折射率: 114.6599 cm^3
• 极化性: 44.07398 Å^3
• 极化表面积: 45.67 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: 4
• 质子供体: 0
• Log P: 2.08
• LOG S: -3.25
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5