1-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethan-1-one

• ChemBase编号: 664557
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: N1(C(=O)CN(Cc2ccncc2)C)CC(CC2CC2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)CN(Cc1ccncc1)C)CC1CC1
• InChI: InChI=1S/C19H29N3O2/c1-21(12-17-5-8-20-9-6-17)13-18(24)22-10-2-7-19(14-22,15-23)11-16-3-4-16/h5-6,8-9,16,23H,2-4,7,10-15H2,1H3
• InChIKey: GOYFUXHTUGOUMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethan-1-one
• IUPAC传统名: 1-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethanone
• 别名: {3-(cyclopropylmethyl)-1-[N-methyl-N-(pyridin-4-ylmethyl)glycyl]piperidin-3-yl}methanol

理论计算性质

JChem

• LogD (pH = 7.4): 0.7314002
• Log P: 0.84036213
• 摩尔折射率: 94.8788 cm^3
• 极化性: 37.103607 Å^3
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.069978
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5311341

Provided by Chembridge

• Log P: 1.53
• LOG S: -1.62
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 1