methyl 3-{[(1-cyclopentylpiperidin-4-yl)methyl](pyridin-3-ylmethyl)carbamoyl}propanoate

• ChemBase编号: 560707
• 分子式: C22H33N3O3
• 平均质量: 387.51572
• 单一同位素质量: 387.25219193
• SMILES: N(C(=O)CCC(=O)OC)(Cc1cnccc1)CC1CCN(CC1)C1CCCC1
• Canonical SMILES: COC(=O)CCC(=O)N(Cc1cccnc1)CC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C22H33N3O3/c1-28-22(27)9-8-21(26)25(17-19-5-4-12-23-15-19)16-18-10-13-24(14-11-18)20-6-2-3-7-20/h4-5,12,15,18,20H,2-3,6-11,13-14,16-17H2,1H3
• InChIKey: XKTJYNJKVAYRDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{[(1-cyclopentylpiperidin-4-yl)methyl](pyridin-3-ylmethyl)carbamoyl}propanoate
• IUPAC传统名: methyl 3-{[(1-cyclopentylpiperidin-4-yl)methyl](pyridin-3-ylmethyl)carbamoyl}propanoate
• 别名: methyl 4-[[(1-cyclopentyl-4-piperidinyl)methyl](3-pyridinylmethyl)amino]-4-oxobutanoate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.7901076
• LogD (pH = 7.4): -0.7648585
• Log P: 1.73673
• 摩尔折射率: 109.0597 cm^3
• 极化性: 42.77666 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.0
• LOG S: -2.66
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 8