3-{1-[2-(dimethyl-1H-1,2,4-triazol-1-yl)acetyl]piperidin-3-yl}-N-methyl-N-[2-(pyridin-2-yl)ethyl]propanamide

• ChemBase编号: 585783
• 分子式: C22H32N6O2
• 平均质量: 412.52848
• 单一同位素质量: 412.25867429
• SMILES: n1(nc(nc1C)C)CC(=O)N1CC(CCC(=O)N(CCc2ncccc2)C)CCC1
• Canonical SMILES: O=C(N(CCc1ccccn1)C)CCC1CCCN(C1)C(=O)Cn1nc(nc1C)C
• InChI: InChI=1S/C22H32N6O2/c1-17-24-18(2)28(25-17)16-22(30)27-13-6-7-19(15-27)9-10-21(29)26(3)14-11-20-8-4-5-12-23-20/h4-5,8,12,19H,6-7,9-11,13-16H2,1-3H3
• InChIKey: DTVRDPNCQALKLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[2-(dimethyl-1H-1,2,4-triazol-1-yl)acetyl]piperidin-3-yl}-N-methyl-N-[2-(pyridin-2-yl)ethyl]propanamide
• IUPAC传统名: 3-{1-[2-(dimethyl-1,2,4-triazol-1-yl)acetyl]piperidin-3-yl}-N-methyl-N-[2-(pyridin-2-yl)ethyl]propanamide
• 别名: 3-{1-[(3,5-dimethyl-1H-1,2,4-triazol-1-yl)acetyl]-3-piperidinyl}-N-methyl-N-[2-(2-pyridinyl)ethyl]propanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.8155015
• LogD (pH = 7.4): 0.8599463
• Log P: 0.8605442
• 摩尔折射率: 126.6303 cm^3
• 极化性: 44.117714 Å^3
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.35
• LOG S: -3.73
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 8