1-methyl-4-{2-[3-(2-methylphenoxy)azetidine-1-carbonyl]pyrrolidin-1-yl}piperidine

• ChemBase编号: 721088
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: N1(C(=O)C2N(C3CCN(CC3)C)CCC2)CC(C1)Oc1c(C)cccc1
• Canonical SMILES: CN1CCC(CC1)N1CCCC1C(=O)N1CC(C1)Oc1ccccc1C
• InChI: InChI=1S/C21H31N3O2/c1-16-6-3-4-8-20(16)26-18-14-23(15-18)21(25)19-7-5-11-24(19)17-9-12-22(2)13-10-17/h3-4,6,8,17-19H,5,7,9-15H2,1-2H3
• InChIKey: YKOQETPVZNLDJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-{2-[3-(2-methylphenoxy)azetidine-1-carbonyl]pyrrolidin-1-yl}piperidine
• IUPAC传统名: 1-methyl-4-{2-[3-(2-methylphenoxy)azetidine-1-carbonyl]pyrrolidin-1-yl}piperidine
• 别名: 1-methyl-4-(2-{[3-(2-methylphenoxy)-1-azetidinyl]carbonyl}-1-pyrrolidinyl)piperidine (non-preferred name)

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.6399474
• LogD (pH = 7.4): 0.011651575
• Log P: 1.9988353
• 摩尔折射率: 103.7203 cm^3
• 极化性: 40.628994 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.18
• LOG S: -3.67
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 4