4-({3-[4-(piperazin-1-ylmethyl)phenyl]phenyl}methyl)morpholine

• ChemBase编号: 466707
• 分子式: C22H29N3O
• 平均质量: 351.48516
• 单一同位素质量: 351.23106256
• SMILES: N1(Cc2cc(c3ccc(CN4CCNCC4)cc3)ccc2)CCOCC1
• Canonical SMILES: N1CCN(CC1)Cc1ccc(cc1)c1cccc(c1)CN1CCOCC1
• InChI: InChI=1S/C22H29N3O/c1-2-20(18-25-12-14-26-15-13-25)16-22(3-1)21-6-4-19(5-7-21)17-24-10-8-23-9-11-24/h1-7,16,23H,8-15,17-18H2
• InChIKey: ZRORVLIVACZFKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({3-[4-(piperazin-1-ylmethyl)phenyl]phenyl}methyl)morpholine
• IUPAC传统名: 4-({3-[4-(piperazin-1-ylmethyl)phenyl]phenyl}methyl)morpholine
• 别名: 4-{[4'-(piperazin-1-ylmethyl)biphenyl-3-yl]methyl}morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2691448
• LogD (pH = 7.4): 0.5864015
• Log P: 2.7488358
• 摩尔折射率: 108.1095 cm^3
• 极化性: 43.60372 Å^3
• 极化表面积: 27.74 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: 1
• Log P: 2.07
• LOG S: -2.52
• 极化表面积: 27.74 Å^2
• 可自由旋转的化学键: 5