N-[3-(dimethylamino)propyl]-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 746568
• 分子式: C22H37N5O
• 平均质量: 387.56208
• 单一同位素质量: 387.29981083
• SMILES: N1(CC(C(=O)NCCCN(C)C)CCC1)C1CCN(CC1)Cc1ccncc1
• Canonical SMILES: CN(CCCNC(=O)C1CCCN(C1)C1CCN(CC1)Cc1ccncc1)C
• InChI: InChI=1S/C22H37N5O/c1-25(2)13-4-10-24-22(28)20-5-3-14-27(18-20)21-8-15-26(16-9-21)17-19-6-11-23-12-7-19/h6-7,11-12,20-21H,3-5,8-10,13-18H2,1-2H3,(H,24,28)
• InChIKey: OMICTWWDSOBERS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(dimethylamino)propyl]-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N-[3-(dimethylamino)propyl]-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• 别名: N-[3-(dimethylamino)propyl]-1'-(pyridin-4-ylmethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 16.146551
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -7.54768
• LogD (pH = 7.4): -4.189569
• Log P: 0.4481321
• 摩尔折射率: 115.7262 cm^3
• 极化性: 45.071976 Å^3
• 极化表面积: 51.71 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: 0.5
• LOG S: -1.15
• 极化表面积: 51.71 Å^2
• 可自由旋转的化学键: 8