1-(3-methoxyphenyl)-4-[3-(pyrrolidin-1-yl)piperidin-1-yl]piperidine

• ChemBase编号: 831705
• 分子式: C21H33N3O
• 平均质量: 343.50622
• 单一同位素质量: 343.26236269
• SMILES: N1(CC(N2CCCC2)CCC1)C1CCN(c2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)N1CCC(CC1)N1CCCC(C1)N1CCCC1
• InChI: InChI=1S/C21H33N3O/c1-25-21-8-4-6-19(16-21)23-14-9-18(10-15-23)24-13-5-7-20(17-24)22-11-2-3-12-22/h4,6,8,16,18,20H,2-3,5,7,9-15,17H2,1H3
• InChIKey: OAFJANDWLIXYHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methoxyphenyl)-4-[3-(pyrrolidin-1-yl)piperidin-1-yl]piperidine
• IUPAC传统名: 1-(3-methoxyphenyl)-4-[3-(pyrrolidin-1-yl)piperidin-1-yl]piperidine
• 别名: 1'-(3-methoxyphenyl)-3-(1-pyrrolidinyl)-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.5220131
• LogD (pH = 7.4): 0.07014591
• Log P: 2.840431
• 摩尔折射率: 105.1722 cm^3
• 极化性: 40.654465 Å^3
• 极化表面积: 18.95 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: 3
• 质子供体: 0
• Log P: 2.9
• LOG S: -2.45
• 极化表面积: 18.95 Å^2
• 可自由旋转的化学键: 3