N,N-dimethyl-1-(1-methyl-4-phenylpiperidine-4-carbonyl)azepan-4-amine

• ChemBase编号: 555068
• 分子式: C21H33N3O
• 平均质量: 343.50622
• 单一同位素质量: 343.26236269
• SMILES: C1(C(=O)N2CCC(N(C)C)CCC2)(CCN(CC1)C)c1ccccc1
• Canonical SMILES: CN1CCC(CC1)(c1ccccc1)C(=O)N1CCCC(CC1)N(C)C
• InChI: InChI=1S/C21H33N3O/c1-22(2)19-10-7-14-24(15-11-19)20(25)21(12-16-23(3)17-13-21)18-8-5-4-6-9-18/h4-6,8-9,19H,7,10-17H2,1-3H3
• InChIKey: NBHHQKQGIRXRTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-1-(1-methyl-4-phenylpiperidine-4-carbonyl)azepan-4-amine
• IUPAC传统名: N,N-dimethyl-1-(1-methyl-4-phenylpiperidine-4-carbonyl)azepan-4-amine
• 别名: N,N-dimethyl-1-[(1-methyl-4-phenyl-4-piperidinyl)carbonyl]-4-azepanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -4.3331213
• LogD (pH = 7.4): -1.5596095
• Log P: 2.1376767
• 摩尔折射率: 104.6773 cm^3
• 极化性: 40.775486 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.27
• LOG S: -3.64
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 3