N-methyl-N-(1-methylpiperidin-4-yl)-3-{1-[(4-phenylphenyl)methyl]piperidin-3-yl}propanamide

• ChemBase编号: 619644
• 分子式: C28H39N3O
• 平均质量: 433.62876
• 单一同位素质量: 433.30931288
• SMILES: C(=O)(N(C1CCN(CC1)C)C)CCC1CN(Cc2ccc(c3ccccc3)cc2)CCC1
• Canonical SMILES: CN1CCC(CC1)N(C(=O)CCC1CCCN(C1)Cc1ccc(cc1)c1ccccc1)C
• InChI: InChI=1S/C28H39N3O/c1-29-19-16-27(17-20-29)30(2)28(32)15-12-23-7-6-18-31(21-23)22-24-10-13-26(14-11-24)25-8-4-3-5-9-25/h3-5,8-11,13-14,23,27H,6-7,12,15-22H2,1-2H3
• InChIKey: KYHCBCSKZVLRDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(1-methylpiperidin-4-yl)-3-{1-[(4-phenylphenyl)methyl]piperidin-3-yl}propanamide
• IUPAC传统名: N-methyl-N-(1-methylpiperidin-4-yl)-3-{1-[(4-phenylphenyl)methyl]piperidin-3-yl}propanamide
• 别名: 3-[1-(4-biphenylylmethyl)-3-piperidinyl]-N-methyl-N-(1-methyl-4-piperidinyl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.2065794
• LogD (pH = 7.4): 1.0080867
• Log P: 4.013318
• 摩尔折射率: 134.2846 cm^3
• 极化性: 53.650494 Å^3
• 极化表面积: 26.79 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: 4.14
• LOG S: -3.81
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 7