2-({1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidin-3-yl}formamido)acetamide

• ChemBase编号: 636175
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: N1(CC(C(=O)NCC(=O)N)CCC1)C1CCN(CC1)Cc1ccncc1
• Canonical SMILES: NC(=O)CNC(=O)C1CCCN(C1)C1CCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C19H29N5O2/c20-18(25)12-22-19(26)16-2-1-9-24(14-16)17-5-10-23(11-6-17)13-15-3-7-21-8-4-15/h3-4,7-8,16-17H,1-2,5-6,9-14H2,(H2,20,25)(H,22,26)
• InChIKey: CRQBRSUMPVVONX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidin-3-yl}formamido)acetamide
• IUPAC传统名: 2-({1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidin-3-yl}formamido)acetamide
• 别名: N-(2-amino-2-oxoethyl)-1'-(pyridin-4-ylmethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.1779
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.633261
• LogD (pH = 7.4): -3.730519
• Log P: -0.95943147
• 摩尔折射率: 100.7485 cm^3
• 极化性: 39.224724 Å^3
• 极化表面积: 91.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.7
• LOG S: -1.23
• 极化表面积: 91.56 Å^2
• 可自由旋转的化学键: 6