N,N-dimethyl-1-[3-(piperidin-4-ylmethyl)benzoyl]azepan-4-amine

• ChemBase编号: 401800
• 分子式: C21H33N3O
• 平均质量: 343.50622
• 单一同位素质量: 343.26236269
• SMILES: C(=O)(N1CCC(N(C)C)CCC1)c1cc(CC2CCNCC2)ccc1
• Canonical SMILES: CN(C1CCCN(CC1)C(=O)c1cccc(c1)CC1CCNCC1)C
• InChI: InChI=1S/C21H33N3O/c1-23(2)20-7-4-13-24(14-10-20)21(25)19-6-3-5-18(16-19)15-17-8-11-22-12-9-17/h3,5-6,16-17,20,22H,4,7-15H2,1-2H3
• InChIKey: FUNTUCZWHSWCRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-1-[3-(piperidin-4-ylmethyl)benzoyl]azepan-4-amine
• IUPAC传统名: N,N-dimethyl-1-[3-(piperidin-4-ylmethyl)benzoyl]azepan-4-amine
• 别名: N,N-dimethyl-1-[3-(4-piperidinylmethyl)benzoyl]-4-azepanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -4.303297
• LogD (pH = 7.4): -2.7744873
• Log P: 2.3650405
• 摩尔折射率: 105.0475 cm^3
• 极化性: 40.474606 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.74
• LOG S: -3.19
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4