1-[1-(2-aminoacetyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 625618
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: N1(C(=O)CN)CCC(N2CCC(C(=O)NCc3cnccc3)CC2)CC1
• Canonical SMILES: NCC(=O)N1CCC(CC1)N1CCC(CC1)C(=O)NCc1cccnc1
• InChI: InChI=1S/C19H29N5O2/c20-12-18(25)24-10-5-17(6-11-24)23-8-3-16(4-9-23)19(26)22-14-15-2-1-7-21-13-15/h1-2,7,13,16-17H,3-6,8-12,14,20H2,(H,22,26)
• InChIKey: ROWMKOXDOAHPLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2-aminoacetyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-[1-(2-aminoacetyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
• 别名: 1'-(aminoacetyl)-N-(pyridin-3-ylmethyl)-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.485263
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -7.353567
• LogD (pH = 7.4): -4.141144
• Log P: -1.4836152
• 摩尔折射率: 100.6266 cm^3
• 极化性: 39.22495 Å^3
• 极化表面积: 91.56 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: 2
• Log P: -0.9
• LOG S: -1.06
• 极化表面积: 91.56 Å^2
• 可自由旋转的化学键: 5