1-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-4-(morpholin-4-yl)butan-1-one

• ChemBase编号: 768629
• 分子式: C18H32N2O3
• 平均质量: 324.45828
• 单一同位素质量: 324.24129289
• SMILES: N1(C(=O)CCCN2CCOCC2)CC(CC2CC2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)CCCN1CCOCC1)CC1CC1
• InChI: InChI=1S/C18H32N2O3/c21-15-18(13-16-4-5-16)6-2-8-20(14-18)17(22)3-1-7-19-9-11-23-12-10-19/h16,21H,1-15H2
• InChIKey: ZDHOXEVWXQZTJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-4-(morpholin-4-yl)butan-1-one
• IUPAC传统名: 1-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-4-(morpholin-4-yl)butan-1-one
• 别名: {3-(cyclopropylmethyl)-1-[4-(4-morpholinyl)butanoyl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.069979
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0575048
• LogD (pH = 7.4): 0.429791
• Log P: 0.640735
• 摩尔折射率: 90.952 cm^3
• 极化性: 35.74861 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.93
• LOG S: -2.36
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7