4-(3-{4-[(3-methoxypyrrolidin-1-yl)methyl]phenoxy}propyl)morpholine

• ChemBase编号: 838933
• 分子式: C19H30N2O3
• 平均质量: 334.4531
• 单一同位素质量: 334.22564283
• SMILES: N1(Cc2ccc(cc2)OCCCN2CCOCC2)CC(CC1)OC
• Canonical SMILES: COC1CCN(C1)Cc1ccc(cc1)OCCCN1CCOCC1
• InChI: InChI=1S/C19H30N2O3/c1-22-19-7-9-21(16-19)15-17-3-5-18(6-4-17)24-12-2-8-20-10-13-23-14-11-20/h3-6,19H,2,7-16H2,1H3
• InChIKey: UQDWUUJAEGCABT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-{4-[(3-methoxypyrrolidin-1-yl)methyl]phenoxy}propyl)morpholine
• IUPAC传统名: 4-(3-{4-[(3-methoxypyrrolidin-1-yl)methyl]phenoxy}propyl)morpholine
• 别名: 4-(3-{4-[(3-methoxypyrrolidin-1-yl)methyl]phenoxy}propyl)morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.974604
• LogD (pH = 7.4): 0.17051744
• Log P: 1.5183015
• 摩尔折射率: 96.633 cm^3
• 极化性: 37.920673 Å^3
• 极化表面积: 34.17 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: 5
• 质子供体: 0
• Log P: 1.01
• LOG S: -1.49
• 极化表面积: 34.17 Å^2
• 可自由旋转的化学键: 8