1-[4-hydroxy-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-3-(1-methylpiperidin-2-yl)propan-1-one

• ChemBase编号: 334452
• 分子式: C19H35N3O2
• 平均质量: 337.5001
• 单一同位素质量: 337.27292738
• SMILES: N1(C(=O)CCC2N(C)CCCC2)CCC(CC1)(CN1CCCC1)O
• Canonical SMILES: CN1CCCCC1CCC(=O)N1CCC(CC1)(O)CN1CCCC1
• InChI: InChI=1S/C19H35N3O2/c1-20-11-3-2-6-17(20)7-8-18(23)22-14-9-19(24,10-15-22)16-21-12-4-5-13-21/h17,24H,2-16H2,1H3
• InChIKey: PRQGILKVJPQVJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-hydroxy-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-3-(1-methylpiperidin-2-yl)propan-1-one
• IUPAC传统名: 1-[4-hydroxy-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-3-(1-methylpiperidin-2-yl)propan-1-one
• 别名: 1-[3-(1-methylpiperidin-2-yl)propanoyl]-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.32859
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -6.376239
• LogD (pH = 7.4): -3.909993
• Log P: 0.41063973
• 摩尔折射率: 98.1289 cm^3
• 极化性: 38.417522 Å^3
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.97
• LOG S: -2.49
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 5