4-methoxy-2-({4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}methyl)pyridine

• ChemBase编号: 360240
• 分子式: C22H34N4O2
• 平均质量: 386.53096
• 单一同位素质量: 386.26817635
• SMILES: C(=O)(C1CN(C2CCN(Cc3nccc(c3)OC)CC2)CCC1)N1CCCC1
• Canonical SMILES: COc1ccnc(c1)CN1CCC(CC1)N1CCCC(C1)C(=O)N1CCCC1
• InChI: InChI=1S/C22H34N4O2/c1-28-21-6-9-23-19(15-21)17-24-13-7-20(8-14-24)26-12-4-5-18(16-26)22(27)25-10-2-3-11-25/h6,9,15,18,20H,2-5,7-8,10-14,16-17H2,1H3
• InChIKey: OAZCBPFCWDWKOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-2-({4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}methyl)pyridine
• IUPAC传统名: 4-methoxy-2-({4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}methyl)pyridine
• 别名: 1'-[(4-methoxypyridin-2-yl)methyl]-3-(pyrrolidin-1-ylcarbonyl)-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.9643507
• LogD (pH = 7.4): -1.658808
• Log P: 0.922802
• 摩尔折射率: 111.2204 cm^3
• 极化性: 43.482506 Å^3
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 5
• 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: -3.39
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 5