1-[(3S,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]-3-(1-methylcyclopropyl)propan-1-one

• ChemBase编号: 473492
• 分子式: C18H32N2O3
• 平均质量: 324.45828
• 单一同位素质量: 324.24129289
• SMILES: N1(C(=O)CCC2(CC2)C)C[C@@H](CN2CCOCC2)C[C@@H](C1)CO
• Canonical SMILES: OC[C@H]1C[C@H](CN2CCOCC2)CN(C1)C(=O)CCC1(C)CC1
• InChI: InChI=1S/C18H32N2O3/c1-18(4-5-18)3-2-17(22)20-12-15(10-16(13-20)14-21)11-19-6-8-23-9-7-19/h15-16,21H,2-14H2,1H3/t15-,16+/m1/s1
• InChIKey: HRTHAQFBSDWERM-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]-3-(1-methylcyclopropyl)propan-1-one
• IUPAC传统名: 1-[(3S,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]-3-(1-methylcyclopropyl)propan-1-one
• 别名: [(3S*,5R*)-1-[3-(1-methylcyclopropyl)propanoyl]-5-(4-morpholinylmethyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.430076
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3649732
• LogD (pH = 7.4): 0.16694432
• Log P: 0.4103914
• 摩尔折射率: 90.856 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: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.66
• LOG S: -2.13
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6