1-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-3-(3-methoxyphenyl)propan-1-one

• ChemBase编号: 530639
• 分子式: C20H29NO3
• 平均质量: 331.44916
• 单一同位素质量: 331.21474379
• SMILES: N1(C(=O)CCc2cc(OC)ccc2)CC(CC2CC2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)CCc1cccc(c1)OC)CC1CC1
• InChI: InChI=1S/C20H29NO3/c1-24-18-5-2-4-16(12-18)8-9-19(23)21-11-3-10-20(14-21,15-22)13-17-6-7-17/h2,4-5,12,17,22H,3,6-11,13-15H2,1H3
• InChIKey: AGAVAABWXJTHBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-3-(3-methoxyphenyl)propan-1-one
• IUPAC传统名: 1-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-3-(3-methoxyphenyl)propan-1-one
• 别名: {3-(cyclopropylmethyl)-1-[3-(3-methoxyphenyl)propanoyl]piperidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.069979
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5633
• LogD (pH = 7.4): 2.5633001
• Log P: 2.5633001
• 摩尔折射率: 94.7802 cm^3
• 极化性: 37.15373 Å^3
• 极化表面积: 49.77 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: 3
• 质子供体: 1
• Log P: 3.09
• LOG S: -4.26
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 7