4-[2-(3-{[3-(2-methylpiperidin-1-yl)azetidin-1-yl]methyl}phenoxy)ethyl]morpholine

• ChemBase编号: 511619
• 分子式: C22H35N3O2
• 平均质量: 373.5322
• 单一同位素质量: 373.27292738
• SMILES: C1(N2C(C)CCCC2)CN(C1)Cc1cc(OCCN2CCOCC2)ccc1
• Canonical SMILES: CC1CCCCN1C1CN(C1)Cc1cccc(c1)OCCN1CCOCC1
• InChI: InChI=1S/C22H35N3O2/c1-19-5-2-3-8-25(19)21-17-24(18-21)16-20-6-4-7-22(15-20)27-14-11-23-9-12-26-13-10-23/h4,6-7,15,19,21H,2-3,5,8-14,16-18H2,1H3
• InChIKey: HPKBLLIIEVSFNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(3-{[3-(2-methylpiperidin-1-yl)azetidin-1-yl]methyl}phenoxy)ethyl]morpholine
• IUPAC传统名: 4-[2-(3-{[3-(2-methylpiperidin-1-yl)azetidin-1-yl]methyl}phenoxy)ethyl]morpholine
• 别名: 4-[2-(3-{[3-(2-methyl-1-piperidinyl)-1-azetidinyl]methyl}phenoxy)ethyl]morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.6184673
• LogD (pH = 7.4): 1.1170442
• Log P: 2.7309432
• 摩尔折射率: 110.4386 cm^3
• 极化性: 43.56255 Å^3
• 极化表面积: 28.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.61
• LOG S: -2.29
• 极化表面积: 28.18 Å^2
• 可自由旋转的化学键: 7