N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)-3-(pyridin-3-yl)propanamide

• ChemBase编号: 665310
• 分子式: C27H37N3O2
• 平均质量: 435.60158
• 单一同位素质量: 435.28857744
• SMILES: N(C(=O)CCc1cnccc1)(CC1OCCC1)CC1CCN(Cc2c(C)cccc2)CC1
• Canonical SMILES: O=C(N(CC1CCCO1)CC1CCN(CC1)Cc1ccccc1C)CCc1cccnc1
• InChI: InChI=1S/C27H37N3O2/c1-22-6-2-3-8-25(22)20-29-15-12-24(13-16-29)19-30(21-26-9-5-17-32-26)27(31)11-10-23-7-4-14-28-18-23/h2-4,6-8,14,18,24,26H,5,9-13,15-17,19-21H2,1H3
• InChIKey: DCDCIEZBSZDHDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)-3-(pyridin-3-yl)propanamide
• IUPAC传统名: N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)-3-(pyridin-3-yl)propanamide
• 别名: N-{[1-(2-methylbenzyl)-4-piperidinyl]methyl}-3-(3-pyridinyl)-N-(tetrahydro-2-furanylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.23782429
• LogD (pH = 7.4): 1.8126674
• Log P: 3.6221902
• 摩尔折射率: 129.6029 cm^3
• 极化性: 50.39048 Å^3
• 极化表面积: 45.67 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: 4
• 质子供体: 0
• Log P: 3.67
• LOG S: -3.67
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 9