N-[2-(dimethylamino)ethyl]-3-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}propanamide

• ChemBase编号: 662843
• 分子式: C19H32N4O
• 平均质量: 332.48358
• 单一同位素质量: 332.25761166
• SMILES: n1c(CN2CCC(CCC(=O)NCCN(C)C)CC2)cccc1C
• Canonical SMILES: CN(CCNC(=O)CCC1CCN(CC1)Cc1cccc(n1)C)C
• InChI: InChI=1S/C19H32N4O/c1-16-5-4-6-18(21-16)15-23-12-9-17(10-13-23)7-8-19(24)20-11-14-22(2)3/h4-6,17H,7-15H2,1-3H3,(H,20,24)
• InChIKey: PHZZWJDSKXXNFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-3-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}propanamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-3-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}propanamide
• 别名: N-[2-(dimethylamino)ethyl]-3-{1-[(6-methyl-2-pyridinyl)methyl]-4-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.927277
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.332841
• LogD (pH = 7.4): -0.81757414
• Log P: 1.051471
• 摩尔折射率: 98.8091 cm^3
• 极化性: 38.67148 Å^3
• 极化表面积: 48.47 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: 1
• Log P: 1.56
• LOG S: -1.78
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 7