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

• ChemBase编号: 328729
• 分子式: C35H45N5O2
• 平均质量: 567.7641
• 单一同位素质量: 567.35732571
• SMILES: N1(C(=O)c2ccc(N3CCCCC3)cc2)CC(COc2ccc(CN3CCN(Cc4cnccc4)CC3)cc2)CCC1
• Canonical SMILES: O=C(c1ccc(cc1)N1CCCCC1)N1CCCC(C1)COc1ccc(cc1)CN1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C35H45N5O2/c41-35(32-10-12-33(13-11-32)39-17-2-1-3-18-39)40-19-5-7-31(27-40)28-42-34-14-8-29(9-15-34)25-37-20-22-38(23-21-37)26-30-6-4-16-36-24-30/h4,6,8-16,24,31H,1-3,5,7,17-23,25-28H2
• InChIKey: RWUFYEKNXAQYDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[4-({1-[4-(piperidin-1-yl)benzoyl]piperidin-3-yl}methoxy)phenyl]methyl}-4-(pyridin-3-ylmethyl)piperazine
• IUPAC传统名: 1-{[4-({1-[4-(piperidin-1-yl)benzoyl]piperidin-3-yl}methoxy)phenyl]methyl}-4-(pyridin-3-ylmethyl)piperazine
• 别名: 1-[4-({1-[4-(1-piperidinyl)benzoyl]-3-piperidinyl}methoxy)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): 2.3392658
• LogD (pH = 7.4): 4.0975266
• Log P: 4.679334
• 摩尔折射率: 171.2523 cm^3
• 极化性: 65.45104 Å^3
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.35
• LOG S: -5.03
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 9