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

• ChemBase编号: 555556
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: N1(CC(C(=O)NCc2cnccc2)CCC1)C1CCN(C(=O)CN)CC1
• Canonical SMILES: NCC(=O)N1CCC(CC1)N1CCCC(C1)C(=O)NCc1cccnc1
• InChI: InChI=1S/C19H29N5O2/c20-11-18(25)23-9-5-17(6-10-23)24-8-2-4-16(14-24)19(26)22-13-15-3-1-7-21-12-15/h1,3,7,12,16-17H,2,4-6,8-11,13-14,20H2,(H,22,26)
• InChIKey: ISEIUCLXPPWOSP-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-3-carboxamide
• IUPAC传统名: 1-[1-(2-aminoacetyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
• 别名: 1'-(aminoacetyl)-N-(pyridin-3-ylmethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.303408
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -7.2658806
• LogD (pH = 7.4): -4.2322273
• Log P: -1.3277076
• 摩尔折射率: 100.4726 cm^3
• 极化性: 39.22495 Å^3
• 极化表面积: 91.56 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 2
• Log P: -0.85
• LOG S: -1.1
• 极化表面积: 91.56 Å^2