4-({4-[3-(1,2,3,6-tetrahydropyridine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}methyl)pyridine

• ChemBase编号: 676306
• 分子式: C22H32N4O
• 平均质量: 368.51568
• 单一同位素质量: 368.25761166
• SMILES: C(=O)(C1CN(C2CCN(CC2)Cc2ccncc2)CCC1)N1CC=CCC1
• Canonical SMILES: O=C(N1CCC=CC1)C1CCCN(C1)C1CCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C22H32N4O/c27-22(25-12-2-1-3-13-25)20-5-4-14-26(18-20)21-8-15-24(16-9-21)17-19-6-10-23-11-7-19/h1-2,6-7,10-11,20-21H,3-5,8-9,12-18H2
• InChIKey: CZVXRKGHEGNDAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({4-[3-(1,2,3,6-tetrahydropyridine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}methyl)pyridine
• IUPAC传统名: 4-({4-[3-(3,6-dihydro-2H-pyridine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}methyl)pyridine
• 别名: 3-(3,6-dihydropyridin-1(2H)-ylcarbonyl)-1'-(pyridin-4-ylmethyl)-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.4554875
• LogD (pH = 7.4): -1.4907926
• Log P: 1.2375559
• 摩尔折射率: 110.843 cm^3
• 极化性: 42.575226 Å^3
• 极化表面积: 39.68 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: 1.68
• LOG S: -2.02
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 4