4-({3-[3-methyl-5-(pyrrolidin-1-ylmethyl)phenyl]phenyl}methyl)morpholine

• ChemBase编号: 572056
• 分子式: C23H30N2O
• 平均质量: 350.4971
• 单一同位素质量: 350.23581359
• SMILES: c1(c2cc(CN3CCOCC3)ccc2)cc(CN2CCCC2)cc(c1)C
• Canonical SMILES: Cc1cc(CN2CCCC2)cc(c1)c1cccc(c1)CN1CCOCC1
• InChI: InChI=1S/C23H30N2O/c1-19-13-21(18-24-7-2-3-8-24)16-23(14-19)22-6-4-5-20(15-22)17-25-9-11-26-12-10-25/h4-6,13-16H,2-3,7-12,17-18H2,1H3
• InChIKey: JPNCRPWYSLEMNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({3-[3-methyl-5-(pyrrolidin-1-ylmethyl)phenyl]phenyl}methyl)morpholine
• IUPAC传统名: 4-({3-[3-methyl-5-(pyrrolidin-1-ylmethyl)phenyl]phenyl}methyl)morpholine
• 别名: 4-{[3'-methyl-5'-(pyrrolidin-1-ylmethyl)biphenyl-3-yl]methyl}morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.9080152
• LogD (pH = 7.4): 1.8352199
• Log P: 4.2039833
• 摩尔折射率: 109.9363 cm^3
• 极化性: 43.85409 Å^3
• 极化表面积: 15.71 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: 3
• 质子供体: 0
• Log P: 3.37
• LOG S: -3.63
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 5