N,N-dimethyl-4-({1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidin-3-yl}formamido)butanamide

• ChemBase编号: 430002
• 分子式: C23H37N5O2
• 平均质量: 415.57218
• 单一同位素质量: 415.29472545
• SMILES: N1(CC(C(=O)NCCCC(=O)N(C)C)CCC1)C1CCN(Cc2cnccc2)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1cccnc1)NCCCC(=O)N(C)C
• InChI: InChI=1S/C23H37N5O2/c1-26(2)22(29)8-4-12-25-23(30)20-7-5-13-28(18-20)21-9-14-27(15-10-21)17-19-6-3-11-24-16-19/h3,6,11,16,20-21H,4-5,7-10,12-15,17-18H2,1-2H3,(H,25,30)
• InChIKey: MUTDUTWPZUNYSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-4-({1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidin-3-yl}formamido)butanamide
• IUPAC传统名: N,N-dimethyl-4-({1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidin-3-yl}formamido)butanamide
• 别名: N-[4-(dimethylamino)-4-oxobutyl]-1'-(pyridin-3-ylmethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.954902
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.5689206
• LogD (pH = 7.4): -2.7034216
• Log P: 0.013594607
• 摩尔折射率: 119.9963 cm^3
• 极化性: 46.587013 Å^3
• 极化表面积: 68.78 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: 5
• 质子供体: 1
• Log P: -0.31
• LOG S: -1.98
• 极化表面积: 68.78 Å^2
• 可自由旋转的化学键: 8