dimethyl[3-(2-{[3-(piperidin-1-yl)pyrrolidin-1-yl]methyl}phenoxy)propyl]amine

• ChemBase编号: 404284
• 分子式: C21H35N3O
• 平均质量: 345.5221
• 单一同位素质量: 345.27801276
• SMILES: N1(Cc2c(OCCCN(C)C)cccc2)CC(N2CCCCC2)CC1
• Canonical SMILES: CN(CCCOc1ccccc1CN1CCC(C1)N1CCCCC1)C
• InChI: InChI=1S/C21H35N3O/c1-22(2)12-8-16-25-21-10-5-4-9-19(21)17-23-15-11-20(18-23)24-13-6-3-7-14-24/h4-5,9-10,20H,3,6-8,11-18H2,1-2H3
• InChIKey: BWGMLCRWIOHODD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl[3-(2-{[3-(piperidin-1-yl)pyrrolidin-1-yl]methyl}phenoxy)propyl]amine
• IUPAC传统名: dimethyl[3-(2-{[3-(piperidin-1-yl)pyrrolidin-1-yl]methyl}phenoxy)propyl]amine
• 别名: N,N-dimethyl-3-{2-[(3-piperidin-1-ylpyrrolidin-1-yl)methyl]phenoxy}propan-1-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -4.189147
• LogD (pH = 7.4): -1.3762487
• Log P: 2.6527882
• 摩尔折射率: 106.6761 cm^3
• 极化性: 41.785004 Å^3
• 极化表面积: 18.95 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.14
• LOG S: -2.54
• 极化表面积: 18.95 Å^2
• 可自由旋转的化学键: 8