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

• ChemBase编号: 423308
• 分子式: C26H33N3O
• 平均质量: 403.55972
• 单一同位素质量: 403.26236269
• SMILES: N(C(=O)C1=CCCC1)(Cc1cnccc1)CC1CCN(Cc2c(C)cccc2)CC1
• Canonical SMILES: O=C(C1=CCCC1)N(Cc1cccnc1)CC1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C26H33N3O/c1-21-7-2-3-11-25(21)20-28-15-12-22(13-16-28)18-29(19-23-8-6-14-27-17-23)26(30)24-9-4-5-10-24/h2-3,6-9,11,14,17,22H,4-5,10,12-13,15-16,18-20H2,1H3
• InChIKey: TWLBWWDKLNWFSG-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)cyclopent-1-ene-1-carboxamide
• IUPAC传统名: N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(pyridin-3-ylmethyl)cyclopent-1-ene-1-carboxamide
• 别名: N-{[1-(2-methylbenzyl)-4-piperidinyl]methyl}-N-(3-pyridinylmethyl)-1-cyclopentene-1-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8037676
• LogD (pH = 7.4): 2.3592772
• Log P: 4.168487
• 摩尔折射率: 124.115 cm^3
• 极化性: 47.63583 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: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.46
• LOG S: -4.13
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 7