3-methyl-N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(pyridin-3-ylmethyl)-5,6-dihydro-1,4-dioxine-2-carboxamide

• ChemBase编号: 605549
• 分子式: C26H33N3O3
• 平均质量: 435.55852
• 单一同位素质量: 435.25219193
• SMILES: C1(=C(OCCO1)C)C(=O)N(Cc1cnccc1)CC1CCN(Cc2c(C)cccc2)CC1
• Canonical SMILES: CC1=C(OCCO1)C(=O)N(Cc1cccnc1)CC1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C26H33N3O3/c1-20-6-3-4-8-24(20)19-28-12-9-22(10-13-28)17-29(18-23-7-5-11-27-16-23)26(30)25-21(2)31-14-15-32-25/h3-8,11,16,22H,9-10,12-15,17-19H2,1-2H3
• InChIKey: DIRUZNGVWZRLDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(pyridin-3-ylmethyl)-5,6-dihydro-1,4-dioxine-2-carboxamide
• IUPAC传统名: 3-methyl-N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(pyridin-3-ylmethyl)-5,6-dihydro-1,4-dioxine-2-carboxamide
• 别名: 3-methyl-N-{[1-(2-methylbenzyl)-4-piperidinyl]methyl}-N-(3-pyridinylmethyl)-5,6-dihydro-1,4-dioxine-2-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.94185895
• LogD (pH = 7.4): 0.613648
• Log P: 2.422858
• 摩尔折射率: 128.5832 cm^3
• 极化性: 48.986732 Å^3
• 极化表面积: 54.9 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: 5
• 质子供体: 0
• Log P: 3.21
• LOG S: -3.6
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 7