4-{4-[3-(4-{[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl}phenoxymethyl)piperidine-1-carbonyl]phenyl}morpholine

• ChemBase编号: 512598
• 分子式: C34H43N5O3
• 平均质量: 569.73692
• 单一同位素质量: 569.33659026
• SMILES: N1(C(=O)c2ccc(N3CCOCC3)cc2)CC(COc2ccc(CN3CCN(Cc4cnccc4)CC3)cc2)CCC1
• Canonical SMILES: O=C(c1ccc(cc1)N1CCOCC1)N1CCCC(C1)COc1ccc(cc1)CN1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C34H43N5O3/c40-34(31-7-9-32(10-8-31)38-19-21-41-22-20-38)39-14-2-4-30(26-39)27-42-33-11-5-28(6-12-33)24-36-15-17-37(18-16-36)25-29-3-1-13-35-23-29/h1,3,5-13,23,30H,2,4,14-22,24-27H2
• InChIKey: QSJAOPCCZBKXPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[3-(4-{[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl}phenoxymethyl)piperidine-1-carbonyl]phenyl}morpholine
• IUPAC传统名: 4-{4-[3-(4-{[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl}phenoxymethyl)piperidine-1-carbonyl]phenyl}morpholine
• 别名: 4-[4-({3-[(4-{[4-(3-pyridinylmethyl)-1-piperazinyl]methyl}phenoxy)methyl]-1-piperidinyl}carbonyl)phenyl]morpholine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.2852306
• LogD (pH = 7.4): 3.0288496
• Log P: 3.6104674
• 摩尔折射率: 168.1848 cm^3
• 极化性: 64.2869 Å^3
• 极化表面积: 61.38 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: 6
• 质子供体: 0
• Log P: 3.82
• LOG S: -3.38
• 极化表面积: 61.38 Å^2
• 可自由旋转的化学键: 9