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

• ChemBase编号: 371817
• 分子式: C28H39N3O
• 平均质量: 433.62876
• 单一同位素质量: 433.30931288
• SMILES: N(C(=O)C1CCCCCC1)(Cc1cnccc1)CC1CCN(Cc2c(C)cccc2)CC1
• Canonical SMILES: O=C(C1CCCCCC1)N(Cc1cccnc1)CC1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C28H39N3O/c1-23-9-6-7-13-27(23)22-30-17-14-24(15-18-30)20-31(21-25-10-8-16-29-19-25)28(32)26-11-4-2-3-5-12-26/h6-10,13,16,19,24,26H,2-5,11-12,14-15,17-18,20-22H2,1H3
• InChIKey: PGOZTJBWKJSHQH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8425051
• LogD (pH = 7.4): 3.3980265
• Log P: 5.207237
• 摩尔折射率: 132.4411 cm^3
• 极化性: 51.5633 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.97
• LOG S: -5.11
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 7