N-cyclopropyl-N-({3-[(1-methylpiperidin-3-yl)methoxy]phenyl}methyl)-4-phenylbenzamide

• ChemBase编号: 347286
• 分子式: C30H34N2O2
• 平均质量: 454.60316
• 单一同位素质量: 454.26202834
• SMILES: N(C(=O)c1ccc(cc1)c1ccccc1)(C1CC1)Cc1cc(OCC2CN(CCC2)C)ccc1
• Canonical SMILES: CN1CCCC(C1)COc1cccc(c1)CN(C(=O)c1ccc(cc1)c1ccccc1)C1CC1
• InChI: InChI=1S/C30H34N2O2/c1-31-18-6-8-24(20-31)22-34-29-11-5-7-23(19-29)21-32(28-16-17-28)30(33)27-14-12-26(13-15-27)25-9-3-2-4-10-25/h2-5,7,9-15,19,24,28H,6,8,16-18,20-22H2,1H3
• InChIKey: SDBLEKSXUJZUKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-({3-[(1-methylpiperidin-3-yl)methoxy]phenyl}methyl)-4-phenylbenzamide
• IUPAC传统名: N-cyclopropyl-N-({3-[(1-methylpiperidin-3-yl)methoxy]phenyl}methyl)-4-phenylbenzamide
• 别名: N-cyclopropyl-N-{3-[(1-methyl-3-piperidinyl)methoxy]benzyl}-4-biphenylcarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2853255
• LogD (pH = 7.4): 3.8846388
• Log P: 5.4797935
• 摩尔折射率: 138.5233 cm^3
• 极化性: 54.78476 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 5.65
• LOG S: -6.04
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 8