N-methyl-3-{1-[(6-methylpyridin-2-yl)methyl]piperidin-3-yl}-N-[2-(pyridin-2-yl)ethyl]propanamide

• ChemBase编号: 508919
• 分子式: C23H32N4O
• 平均质量: 380.52638
• 单一同位素质量: 380.25761166
• SMILES: N1(Cc2nc(ccc2)C)CC(CCC(=O)N(CCc2ncccc2)C)CCC1
• Canonical SMILES: Cc1cccc(n1)CN1CCCC(C1)CCC(=O)N(CCc1ccccn1)C
• InChI: InChI=1S/C23H32N4O/c1-19-7-5-10-22(25-19)18-27-15-6-8-20(17-27)11-12-23(28)26(2)16-13-21-9-3-4-14-24-21/h3-5,7,9-10,14,20H,6,8,11-13,15-18H2,1-2H3
• InChIKey: KTNZKWTYXOFPFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-{1-[(6-methylpyridin-2-yl)methyl]piperidin-3-yl}-N-[2-(pyridin-2-yl)ethyl]propanamide
• IUPAC传统名: N-methyl-3-{1-[(6-methylpyridin-2-yl)methyl]piperidin-3-yl}-N-[2-(pyridin-2-yl)ethyl]propanamide
• 别名: N-methyl-3-{1-[(6-methyl-2-pyridinyl)methyl]-3-piperidinyl}-N-[2-(2-pyridinyl)ethyl]propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.17807934
• LogD (pH = 7.4): 1.599617
• Log P: 2.1597416
• 摩尔折射率: 112.2426 cm^3
• 极化性: 44.002663 Å^3
• 极化表面积: 49.33 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: 4
• 质子供体: 0
• Log P: 1.79
• LOG S: -3.65
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 8