3-({4-[3-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}methyl)pyridine

• ChemBase编号: 519806
• 分子式: C23H36N4O
• 平均质量: 384.55814
• 单一同位素质量: 384.28891179
• SMILES: C(=O)(C1CN(C2CCN(Cc3cnccc3)CC2)CCC1)N1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)C(=O)C1CCCN(C1)C1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C23H36N4O/c1-19-6-14-26(15-7-19)23(28)21-5-3-11-27(18-21)22-8-12-25(13-9-22)17-20-4-2-10-24-16-20/h2,4,10,16,19,21-22H,3,5-9,11-15,17-18H2,1H3
• InChIKey: XJABQJZRWVQPJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({4-[3-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}methyl)pyridine
• IUPAC传统名: 3-({4-[3-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}methyl)pyridine
• 别名: 3-[(4-methylpiperidin-1-yl)carbonyl]-1'-(pyridin-3-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): -2.8706822
• LogD (pH = 7.4): -0.9440242
• Log P: 1.7305892
• 摩尔折射率: 114.429 cm^3
• 极化性: 44.658257 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: 2.4
• LOG S: -2.75
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 4